(3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one

C25H38O4 — CID 11475150

IUPAC(3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)[C@]23C=CCC(C)(C)[C@@H]2C=C[C@H](CO)[C@H]13
InChIInChI=1S/C25H38O4/c1-15(2)18-9-7-16(3)13-19(18)28-22-21-17(14-26)8-10-20-24(4,5)11-6-12-25(20,21)23(27)29-22/h6,8,10,12,15-22,26H,7,9,11,13-14H2,1-5H3/t16-,17+,18+,19-,20-,21+,22-,25+/m0/s1
InChIKeyBGBDHBMHGIKHQC-RFQUFPIDSA-N
MW402.58 g/mol
LogP4.73
Rot. Bonds4

About (3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one

(3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one (PubChem CID 11475150) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one
PubChem CID11475150
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)[C@]23C=CCC(C)(C)[C@@H]2C=C[C@H](CO)[C@H]13
InChIInChI=1S/C25H38O4/c1-15(2)18-9-7-16(3)13-19(18)28-22-21-17(14-26)8-10-20-24(4,5)11-6-12-25(20,21)23(27)29-22/h6,8,10,12,15-22,26H,7,9,11,13-14H2,1-5H3/t16-,17+,18+,19-,20-,21+,22-,25+/m0/s1
InChIKeyBGBDHBMHGIKHQC-RFQUFPIDSA-N
XLogP4.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one?
The IUPAC name of (3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one (CID 11475150) is (3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one.
What is the SMILES notation for (3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one?
The canonical SMILES for (3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one is CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)[C@]23C=CCC(C)(C)[C@@H]2C=C[C@H](CO)[C@H]13.
What is the InChIKey of (3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one?
The InChIKey is BGBDHBMHGIKHQC-RFQUFPIDSA-N. The full InChI is InChI=1S/C25H38O4/c1-15(2)18-9-7-16(3)13-19(18)28-22-21-17(14-26)8-10-20-24(4,5)11-6-12-25(20,21)23(27)29-22/h6,8,10,12,15-22,26H,7,9,11,13-14H2,1-5H3/t16-,17+,18+,19-,20-,21+,22-,25+/m0/s1.
What are the key properties of (3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one?
(3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one has a molecular weight of 402.58 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4S,6aS,10aR)-4-(hydroxymethyl)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,4,6a,8-tetrahydro-3H-benzo[h][2]benzofuran-1-one is sourced from PubChem (CID 11475150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).