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Molecule
(3Ar,4S,5R,6As)-Hexahydro-5-Hydroxy-4-(Hydroxymethyl)-2H-Cyclopenta[B]Furan-2-One
CAS: 32233-40-2 · C8H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32233-40-2
- Molecular Formula
- C8H12O4
- Molecular Mass
- 172.18 g/mol
Identifiers
CAS Registry Number
32233-40-2
SMILES
O=C1C[C@@H]2[C@@H](CO)[C@H](O)C[C@@H]2O1
InChI Key
VYTZWRCSPHQSFX-GBNDHIKLSA-N
InChI
InChI=1S/C8H12O4/c9-3-5-4-1-8(11)12-7(4)2-6(5)10/h4-7,9-10H,1-3H2/t4-,5-,6-,7+/m1/s1
Names and Synonyms
- (3Ar,4S,5R,6As)-Hexahydro-5-Hydroxy-4-(Hydroxymethyl)-2H-Cyclopenta[B]Furan-2-One Systematic Name
- 2H-Cyclopenta[b]furan-2-one, hexahydro-5-hydroxy-4-(hydroxymethyl)-, (3aR,4S,5R,6aS)- Synonym
- 2H-Cyclopenta[b]furan-2-one, hexahydro-5-hydroxy-4-(hydroxymethyl)-, [3aR-(3aα,4α,5β,6aα)]- Synonym
- 2H-Cyclopenta[b]furan-2-one, hexahydro-5-hydroxy-4-(hydroxymethyl)-, stereoisomer Synonym
- (3aR,4S,5R,6aS)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one Synonym
- (-)-Corey's lactone diol Synonym
- (3aR,4S,5R,6aS)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.18 g/mol | CAS Common Chemistry |
| 172.17999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CC(O)C(CO)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O4/c9-3-5-4-1-8(11)12-7(4)2-6(5)10/h4-7,9-10H,1-3H2/t4-,5-,6-,7+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VYTZWRCSPHQSFX-GBNDHIKLSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C | CAS Common Chemistry |
| Name | (3aR,4S,5R,6aS)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | -0.7088000000000003 | RDKit |
| -0.7088 | RDKit | |
| Molar Refractivity | 39.186600000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 172.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| 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 = 172.18 g/mol. Edit any field — others recompute live.
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