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

C25H30O4 — CID 139473530

IUPAC(3R,3aR,5S,7aS)-5-hydroxy-5-(1-methylcyclohexyl)-3-naphthalen-2-yloxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1([C@]2(O)CC[C@@H]3C(=O)O[C@@H](Oc4ccc5ccccc5c4)[C@@H]3C2)CCCCC1
InChIInChI=1S/C25H30O4/c1-24(12-5-2-6-13-24)25(27)14-11-20-21(16-25)23(29-22(20)26)28-19-10-9-17-7-3-4-8-18(17)15-19/h3-4,7-10,15,20-21,23,27H,2,5-6,11-14,16H2,1H3/t20-,21+,23+,25-/m0/s1
InChIKeyATZTUYMKHPLGSL-JIEYXDDVSA-N
MW394.51 g/mol
LogP5.22
Rot. Bonds3

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

(3R,3aR,5S,7aS)-5-hydroxy-5-(1-methylcyclohexyl)-3-naphthalen-2-yloxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 139473530) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is (3R,3aR,5S,7aS)-5-hydroxy-5-(1-methylcyclohexyl)-3-naphthalen-2-yloxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aR,5S,7aS)-5-hydroxy-5-(1-methylcyclohexyl)-3-naphthalen-2-yloxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID139473530
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name(3R,3aR,5S,7aS)-5-hydroxy-5-(1-methylcyclohexyl)-3-naphthalen-2-yloxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1([C@]2(O)CC[C@@H]3C(=O)O[C@@H](Oc4ccc5ccccc5c4)[C@@H]3C2)CCCCC1
InChIInChI=1S/C25H30O4/c1-24(12-5-2-6-13-24)25(27)14-11-20-21(16-25)23(29-22(20)26)28-19-10-9-17-7-3-4-8-18(17)15-19/h3-4,7-10,15,20-21,23,27H,2,5-6,11-14,16H2,1H3/t20-,21+,23+,25-/m0/s1
InChIKeyATZTUYMKHPLGSL-JIEYXDDVSA-N
XLogP5.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,3aR,5S,7aS)-5-hydroxy-5-(1-methylcyclohexyl)-3-naphthalen-2-yloxy-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 (3R,3aR,5S,7aS)-5-hydroxy-5-(1-methylcyclohexyl)-3-naphthalen-2-yloxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3R,3aR,5S,7aS)-5-hydroxy-5-(1-methylcyclohexyl)-3-naphthalen-2-yloxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one (CID 139473530) is (3R,3aR,5S,7aS)-5-hydroxy-5-(1-methylcyclohexyl)-3-naphthalen-2-yloxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aR,5S,7aS)-5-hydroxy-5-(1-methylcyclohexyl)-3-naphthalen-2-yloxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3R,3aR,5S,7aS)-5-hydroxy-5-(1-methylcyclohexyl)-3-naphthalen-2-yloxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one is CC1([C@]2(O)CC[C@@H]3C(=O)O[C@@H](Oc4ccc5ccccc5c4)[C@@H]3C2)CCCCC1.
What is the InChIKey of (3R,3aR,5S,7aS)-5-hydroxy-5-(1-methylcyclohexyl)-3-naphthalen-2-yloxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is ATZTUYMKHPLGSL-JIEYXDDVSA-N. The full InChI is InChI=1S/C25H30O4/c1-24(12-5-2-6-13-24)25(27)14-11-20-21(16-25)23(29-22(20)26)28-19-10-9-17-7-3-4-8-18(17)15-19/h3-4,7-10,15,20-21,23,27H,2,5-6,11-14,16H2,1H3/t20-,21+,23+,25-/m0/s1.
What are the key properties of (3R,3aR,5S,7aS)-5-hydroxy-5-(1-methylcyclohexyl)-3-naphthalen-2-yloxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
(3R,3aR,5S,7aS)-5-hydroxy-5-(1-methylcyclohexyl)-3-naphthalen-2-yloxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 394.51 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5S,7aS)-5-hydroxy-5-(1-methylcyclohexyl)-3-naphthalen-2-yloxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 139473530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).