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

C14H22O3 — CID 42608154

IUPAC(3S,3aR,7S,8aR)-6-(3-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2C[C@H](C)C(CCCO)=CC[C@H]12
InChIInChI=1S/C14H22O3/c1-9-8-13-12(10(2)14(16)17-13)6-5-11(9)4-3-7-15/h5,9-10,12-13,15H,3-4,6-8H2,1-2H3/t9-,10-,12+,13+/m0/s1
InChIKeyOXNJNKIMPIRBQC-YRRQLQLVSA-N
MW238.33 g/mol
LogP2.29
Rot. Bonds3

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

(3S,3aR,7S,8aR)-6-(3-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (PubChem CID 42608154) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3S,3aR,7S,8aR)-6-(3-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,7S,8aR)-6-(3-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
PubChem CID42608154
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3S,3aR,7S,8aR)-6-(3-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2C[C@H](C)C(CCCO)=CC[C@H]12
InChIInChI=1S/C14H22O3/c1-9-8-13-12(10(2)14(16)17-13)6-5-11(9)4-3-7-15/h5,9-10,12-13,15H,3-4,6-8H2,1-2H3/t9-,10-,12+,13+/m0/s1
InChIKeyOXNJNKIMPIRBQC-YRRQLQLVSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7S,8aR)-6-(3-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The IUPAC name of (3S,3aR,7S,8aR)-6-(3-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (CID 42608154) is (3S,3aR,7S,8aR)-6-(3-hydroxypropyl)-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-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The canonical SMILES for (3S,3aR,7S,8aR)-6-(3-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is C[C@@H]1C(=O)O[C@@H]2C[C@H](C)C(CCCO)=CC[C@H]12.
What is the InChIKey of (3S,3aR,7S,8aR)-6-(3-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The InChIKey is OXNJNKIMPIRBQC-YRRQLQLVSA-N. The full InChI is InChI=1S/C14H22O3/c1-9-8-13-12(10(2)14(16)17-13)6-5-11(9)4-3-7-15/h5,9-10,12-13,15H,3-4,6-8H2,1-2H3/t9-,10-,12+,13+/m0/s1.
What are the key properties of (3S,3aR,7S,8aR)-6-(3-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
(3S,3aR,7S,8aR)-6-(3-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.29, 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-hydroxypropyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 42608154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).