[(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate

C15H22O5 — CID 72708602

IUPAC[(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate
SMILESCC(=O)O[C@H]1C=C(CCO)[C@@H](C)C[C@H]2OC(=O)[C@@H](C)[C@@H]12
InChIInChI=1S/C15H22O5/c1-8-6-12-14(9(2)15(18)20-12)13(19-10(3)17)7-11(8)4-5-16/h7-9,12-14,16H,4-6H2,1-3H3/t8-,9-,12+,13-,14+/m0/s1
InChIKeyRYPWQIGVZVKJLS-OOUKEXCNSA-N
MW282.34 g/mol
LogP1.44
Rot. Bonds3

About [(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate

[(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate (PubChem CID 72708602) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is [(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate
PubChem CID72708602
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name[(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate
SMILESCC(=O)O[C@H]1C=C(CCO)[C@@H](C)C[C@H]2OC(=O)[C@@H](C)[C@@H]12
InChIInChI=1S/C15H22O5/c1-8-6-12-14(9(2)15(18)20-12)13(19-10(3)17)7-11(8)4-5-16/h7-9,12-14,16H,4-6H2,1-3H3/t8-,9-,12+,13-,14+/m0/s1
InChIKeyRYPWQIGVZVKJLS-OOUKEXCNSA-N
XLogP1.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate with MolForge

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Related Compounds

(3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 24829133
[(3aS,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] acetate
CID 162928119
(1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate
CID 74074172
[(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 10249210
(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate
CID 170231141
methyl 2-[(2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate
CID 5315993
methyl 2-[(1R,2S,5R)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoate
CID 22298377
[(3aS,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
CID 162960885
[(6Z,10E)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
CID 5383547
2-[(1R,2R,5S)-2-acetyloxy-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
CID 163001625
[(6E,10E)-4-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate
CID 5319830
[(1S,3aR,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 162923894

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate?
The IUPAC name of [(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate (CID 72708602) is [(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate.
What is the SMILES notation for [(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate?
The canonical SMILES for [(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate is CC(=O)O[C@H]1C=C(CCO)[C@@H](C)C[C@H]2OC(=O)[C@@H](C)[C@@H]12.
What is the InChIKey of [(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate?
The InChIKey is RYPWQIGVZVKJLS-OOUKEXCNSA-N. The full InChI is InChI=1S/C15H22O5/c1-8-6-12-14(9(2)15(18)20-12)13(19-10(3)17)7-11(8)4-5-16/h7-9,12-14,16H,4-6H2,1-3H3/t8-,9-,12+,13-,14+/m0/s1.
What are the key properties of [(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate?
[(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate has a molecular weight of 282.34 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,7S,8aR)-6-(2-hydroxyethyl)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-4-yl] acetate is sourced from PubChem (CID 72708602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).