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(3Ar,4S,5R,6As)-Hexahydro-5-Hydroxy-4-(Hydroxymethyl)-2H-Cyclopenta[B]Furan-2-One
CAS: 32233-40-2 | C8H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32233-40-2
Molecular Formula:
C8H12O4
Molecular Mass:
172.18 g/mol
Names and Synonyms:
(3Ar,4S,5R,6As)-Hexahydro-5-Hydroxy-4-(Hydroxymethyl)-2H-Cyclopenta[B]Furan-2-One
2H-Cyclopenta[b]furan-2-one, hexahydro-5-hydroxy-4-(hydroxymethyl)-, (3aR,4S,5R,6aS)-
2H-Cyclopenta[b]furan-2-one, hexahydro-5-hydroxy-4-(hydroxymethyl)-, [3aR-(3aα,4α,5β,6aα)]-
2H-Cyclopenta[b]furan-2-one, hexahydro-5-hydroxy-4-(hydroxymethyl)-, stereoisomer
(3aR,4S,5R,6aS)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one
(-)-Corey's lactone diol
(3aR,4S,5R,6aS)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one
Identifiers:
SMILES:
O=C1C[C@@H]2[C@@H](CO)[C@H](O)C[C@@H]2O1
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
Key Properties
Melting Point
115-116 °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 |
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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 | 172.18 g/mol | CAS Common Chemistry |
| 172.17999999999998 g/mol | RDKit | |
| 172.073558864 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 |
| Molar Refractivity | 39.186600000000006 | RDKit |
