(3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

C15H24O3 — CID 163188947

IUPAC(3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESCC(O)CCC1=CC[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H]1C
InChIInChI=1S/C15H24O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-11,13-14,16H,4-5,7-8H2,1-3H3/t9-,10?,11-,13+,14+/m0/s1
InChIKeyGVKRUTFARUBHKM-KFMNSSSDSA-N
MW252.35 g/mol
LogP2.68
Rot. Bonds3

About (3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

(3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (PubChem CID 163188947) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
PubChem CID163188947
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESCC(O)CCC1=CC[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H]1C
InChIInChI=1S/C15H24O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-11,13-14,16H,4-5,7-8H2,1-3H3/t9-,10?,11-,13+,14+/m0/s1
InChIKeyGVKRUTFARUBHKM-KFMNSSSDSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one with MolForge

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Related Compounds

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Rlhpcssgtqnsjn-fomnrloisa-
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CID 122182541

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The IUPAC name of (3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (CID 163188947) is (3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for (3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The canonical SMILES for (3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is CC(O)CCC1=CC[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H]1C.
What is the InChIKey of (3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The InChIKey is GVKRUTFARUBHKM-KFMNSSSDSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-11,13-14,16H,4-5,7-8H2,1-3H3/t9-,10?,11-,13+,14+/m0/s1.
What are the key properties of (3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
(3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7S,8aR)-6-(3-hydroxybutyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 163188947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).