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(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
Loading 3D structure...
Basic Information
CAS Registry Number:
1149-99-1
Molecular Formula:
C15H20O4
Molecular Mass:
264.32 g/mol
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
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)-
Illudin S
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)]-
(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
Illudine S
Lampterol
Lunamycin
NSC 400979
NSC 626369
Identifiers:
SMILES:
CC1=C2C(=C[C@@](C)(CO)[C@@H]2O)C(=O)[C@](C)(O)C12CC2
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
Key Properties
Melting Point
124-126 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.32 g/mol | CAS Common Chemistry |
| 264.32099999999997 g/mol | RDKit | |
| 264.13615912 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 |
| Molar Refractivity | 69.28040000000004 | RDKit |
