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Molecule
(3Ar,4S,5R,6As)-Hexahydro-4-(Hydroxymethyl)-5-[(Tetrahydro-2H-Pyran-2-Yl)Oxy]-2H-Cyclopenta[B]Furan-2-One
CAS: 69222-61-3 · C13H20O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69222-61-3
- Molecular Formula
- C13H20O5
- Molecular Mass
- 256.30 g/mol
Identifiers
CAS Registry Number
69222-61-3
SMILES
O=C1C[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@@H]2O1
InChI Key
CORRAXPZMWTYIP-TWEVDUBQSA-N
InChI
InChI=1S/C13H20O5/c14-7-9-8-5-12(15)17-10(8)6-11(9)18-13-3-1-2-4-16-13/h8-11,13-14H,1-7H2/t8-,9-,10+,11-,13?/m1/s1
Names and Synonyms
- (3Ar,4S,5R,6As)-Hexahydro-4-(Hydroxymethyl)-5-[(Tetrahydro-2H-Pyran-2-Yl)Oxy]-2H-Cyclopenta[B]Furan-2-One Systematic Name
- 2H-Cyclopenta[b]furan-2-one, hexahydro-4-(hydroxymethyl)-5-[(tetrahydro-2H-pyran-2-yl)oxy]-, (3aR,4S,5R,6aS)- Synonym
- 2H-Cyclopenta[b]furan-2-one, hexahydro-4-(hydroxymethyl)-5-[(tetrahydro-2H-pyran-2-yl)oxy]-, [3aR-(3aα,4α,5β,6aα)]- Synonym
- (3aR,4S,5R,6aS)-Hexahydro-4-(hydroxymethyl)-5-[(tetrahydro-2H-pyran-2-yl)oxy]-2H-cyclopenta[b]furan-2-one Synonym
- (3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-[(tetrahydro-2H-pyran-2-yl)oxy]hexahydro-2H-cyclopenta[b]furan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.30 g/mol | CAS Common Chemistry |
| 256.29799999999994 g/mol | RDKit | |
| 256.298 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CC(OC3OCCCC3)C(CO)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H20O5/c14-7-9-8-5-12(15)17-10(8)6-11(9)18-13-3-1-2-4-16-13/h8-11,13-14H,1-7H2/t8-,9-,10+,11-,13?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CORRAXPZMWTYIP-TWEVDUBQSA-N | CAS Common Chemistry |
| Name | (3aR,4S,5R,6aS)-Hexahydro-4-(hydroxymethyl)-5-[(tetrahydro-2H-pyran-2-yl)oxy]-2H-cyclopenta[b]furan-2-one | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 64.99000000000001 Ų | RDKit |
| 64.99 Ų | RDKit | |
| LogP | 0.8420999999999998 | RDKit |
| 0.8421 | RDKit | |
| Molar Refractivity | 61.64380000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 256.13107374000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 256.30 g/mol. Edit any field — others recompute live.
