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

C15H20O3 — CID 162842571

IUPAC(3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one
SMILESC=C1C[C@H]2OC(=O)C(=C)[C@H]2CC=C1CC[C@H](C)O
InChIInChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,10,13-14,16H,1,3-5,7-8H2,2H3/t10-,13+,14+/m0/s1
InChIKeyMLPBVYOSODQBHS-ZLKJLUDKSA-N
MW248.32 g/mol
LogP2.52
Rot. Bonds3

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

(3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one (PubChem CID 162842571) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one
PubChem CID162842571
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one
SMILESC=C1C[C@H]2OC(=O)C(=C)[C@H]2CC=C1CC[C@H](C)O
InChIInChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,10,13-14,16H,1,3-5,7-8H2,2H3/t10-,13+,14+/m0/s1
InChIKeyMLPBVYOSODQBHS-ZLKJLUDKSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one?
The IUPAC name of (3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one (CID 162842571) is (3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for (3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one?
The canonical SMILES for (3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one is C=C1C[C@H]2OC(=O)C(=C)[C@H]2CC=C1CC[C@H](C)O.
What is the InChIKey of (3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one?
The InChIKey is MLPBVYOSODQBHS-ZLKJLUDKSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,10,13-14,16H,1,3-5,7-8H2,2H3/t10-,13+,14+/m0/s1.
What are the key properties of (3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one?
(3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 162842571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).