(3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

C15H22O3 — CID 15109105

IUPAC(3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)O)=CC[C@H]12
InChIInChI=1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-10,13-14,16H,3-5,7-8H2,1-2H3/t9-,10?,13+,14+/m0/s1
InChIKeyKQEADOUDJYBGFC-AIHGEPKZSA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds3

About (3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

(3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one (PubChem CID 15109105) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
PubChem CID15109105
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)O)=CC[C@H]12
InChIInChI=1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-10,13-14,16H,3-5,7-8H2,1-2H3/t9-,10?,13+,14+/m0/s1
InChIKeyKQEADOUDJYBGFC-AIHGEPKZSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The IUPAC name of (3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one (CID 15109105) is (3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one.
What is the SMILES notation for (3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The canonical SMILES for (3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one is C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)O)=CC[C@H]12.
What is the InChIKey of (3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The InChIKey is KQEADOUDJYBGFC-AIHGEPKZSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-10,13-14,16H,3-5,7-8H2,1-2H3/t9-,10?,13+,14+/m0/s1.
What are the key properties of (3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
(3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,8aR)-6-(3-hydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one is sourced from PubChem (CID 15109105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).