(3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one

C15H24O3 — CID 137321643

IUPAC(3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1([C@@]2(O)CC[C@H]3C(=O)OC[C@H]3C2)CCCCC1
InChIInChI=1S/C15H24O3/c1-14(6-3-2-4-7-14)15(17)8-5-12-11(9-15)10-18-13(12)16/h11-12,17H,2-10H2,1H3/t11-,12-,15-/m1/s1
InChIKeyLBPNVNCAQDAOTI-LALPHHSUSA-N
MW252.35 g/mol
LogP2.66
Rot. Bonds1

About (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one

(3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 137321643) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID137321643
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1([C@@]2(O)CC[C@H]3C(=O)OC[C@H]3C2)CCCCC1
InChIInChI=1S/C15H24O3/c1-14(6-3-2-4-7-14)15(17)8-5-12-11(9-15)10-18-13(12)16/h11-12,17H,2-10H2,1H3/t11-,12-,15-/m1/s1
InChIKeyLBPNVNCAQDAOTI-LALPHHSUSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one (CID 137321643) is (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one is CC1([C@@]2(O)CC[C@H]3C(=O)OC[C@H]3C2)CCCCC1.
What is the InChIKey of (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is LBPNVNCAQDAOTI-LALPHHSUSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(6-3-2-4-7-14)15(17)8-5-12-11(9-15)10-18-13(12)16/h11-12,17H,2-10H2,1H3/t11-,12-,15-/m1/s1.
What are the key properties of (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
(3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 137321643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).