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Molecule
(2′S,3′R,6′R)-2′,3′-Dihydro-3′,6′-Dihydroxy-2′-(Hydroxymethyl)-2′,4′,6′-Trimethylspiro[Cyclopropane-1,5′-[5H]Inden]-7′(6′H)-One
CAS: 1149-99-1 · C15H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1149-99-1
- Molecular Formula
- C15H20O4
- Molecular Mass
- 264.32 g/mol
Identifiers
CAS Registry Number
1149-99-1
SMILES
CC1=C2C(=C[C@@](C)(CO)[C@@H]2O)C(=O)[C@](C)(O)C12CC2
InChI Key
DDLLIYKVDWPHJI-RDBSUJKOSA-N
InChI
InChI=1S/C15H20O4/c1-8-10-9(6-13(2,7-16)12(10)18)11(17)14(3,19)15(8)4-5-15/h6,12,16,18-19H,4-5,7H2,1-3H3/t12-,13+,14+/m1/s1
Names and Synonyms
- (2′S,3′R,6′R)-2′,3′-Dihydro-3′,6′-Dihydroxy-2′-(Hydroxymethyl)-2′,4′,6′-Trimethylspiro[Cyclopropane-1,5′-[5H]Inden]-7′(6′H)-One Synonym
- Spiro[cyclopropane-1,5′-[5H]inden]-7′(6′H)-one, 2′,3′-dihydro-3′,6′-dihydroxy-2′-(hydroxymethyl)-2′,4′,6′-trimethyl-, (2′S,3′R,6′R)- Synonym
- Illudin S Synonym
- Spiro[cyclopropane-1,5′-[5H]inden]-7′(6′H)-one, 2′,3′-dihydro-3′,6′-dihydroxy-2′-(hydroxymethyl)-2′,4′,6′-trimethyl-, [2′S-(2′α,3′β,6′α)]- Synonym
- (2′S,3′R,6′R)-2′,3′-Dihydro-3′,6′-dihydroxy-2′-(hydroxymethyl)-2′,4′,6′-trimethylspiro[cyclopropane-1,5′-[5H]inden]-7′(6′H)-one Synonym
- Illudine S Synonym
- Lampterol Synonym
- Lunamycin Synonym
- NSC 400979 Synonym
- NSC 626369 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.32 g/mol | CAS Common Chemistry |
| 264.32099999999997 g/mol | RDKit | |
| 264.321 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(C)(CO)C(O)C2=C(C)C3(CC3)C1(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O4/c1-8-10-9(6-13(2,7-16)12(10)18)11(17)14(3,19)15(8)4-5-15/h6,12,16,18-19H,4-5,7H2,1-3H3/t12-,13+,14+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DDLLIYKVDWPHJI-RDBSUJKOSA-N | CAS Common Chemistry |
| Melting Point | 124-126 °C | CAS Common Chemistry |
| Name | (2′S,3′R,6′R)-2′,3′-Dihydro-3′,6′-dihydroxy-2′-(hydroxymethyl)-2′,4′,6′-trimethylspiro[cyclopropane-1,5′-[5H]inden]-7′(6′H)-one | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 0.7163000000000002 | RDKit |
| 0.7163 | RDKit | |
| Molar Refractivity | 69.28040000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 264.13615912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 264.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20O4.
