(2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol

C26H40OS — CID 71148378

IUPAC(2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol
SMILESCC[C@H](O)C[C@@H]1C=CC(C2=C[C@H](C3CCC[C@@H](C)C3)C3S[C@H](C)C[C@@H]3C2)=CC1
InChIInChI=1S/C26H40OS/c1-4-24(27)14-19-8-10-20(11-9-19)22-15-23-13-18(3)28-26(23)25(16-22)21-7-5-6-17(2)12-21/h8,10-11,16-19,21,23-27H,4-7,9,12-15H2,1-3H3/t17-,18-,19-,21?,23-,24+,25-,26?/m1/s1
InChIKeyJYMCWFPAXFMTIM-VITUXORHSA-N
MW400.67 g/mol
LogP6.93
Rot. Bonds5

About (2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol

(2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol (PubChem CID 71148378) has the molecular formula C26H40OS and a molecular weight of 400.67 g/mol. Its IUPAC name is (2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol
PubChem CID71148378
Molecular FormulaC26H40OS
Molecular Weight400.67 g/mol
Exact Mass400.28
IUPAC Name(2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol
SMILESCC[C@H](O)C[C@@H]1C=CC(C2=C[C@H](C3CCC[C@@H](C)C3)C3S[C@H](C)C[C@@H]3C2)=CC1
InChIInChI=1S/C26H40OS/c1-4-24(27)14-19-8-10-20(11-9-19)22-15-23-13-18(3)28-26(23)25(16-22)21-7-5-6-17(2)12-21/h8,10-11,16-19,21,23-27H,4-7,9,12-15H2,1-3H3/t17-,18-,19-,21?,23-,24+,25-,26?/m1/s1
InChIKeyJYMCWFPAXFMTIM-VITUXORHSA-N
XLogP6.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.67
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol?
The IUPAC name of (2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol (CID 71148378) is (2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol.
What is the SMILES notation for (2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol?
The canonical SMILES for (2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol is CC[C@H](O)C[C@@H]1C=CC(C2=C[C@H](C3CCC[C@@H](C)C3)C3S[C@H](C)C[C@@H]3C2)=CC1.
What is the InChIKey of (2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol?
The InChIKey is JYMCWFPAXFMTIM-VITUXORHSA-N. The full InChI is InChI=1S/C26H40OS/c1-4-24(27)14-19-8-10-20(11-9-19)22-15-23-13-18(3)28-26(23)25(16-22)21-7-5-6-17(2)12-21/h8,10-11,16-19,21,23-27H,4-7,9,12-15H2,1-3H3/t17-,18-,19-,21?,23-,24+,25-,26?/m1/s1.
What are the key properties of (2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol?
(2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol has a molecular weight of 400.67 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R)-4-[(2R,3aS,7S)-2-methyl-7-[(3R)-3-methylcyclohexyl]-2,3,3a,4,7,7a-hexahydro-1-benzothiophen-5-yl]cyclohexa-2,4-dien-1-yl]butan-2-ol is sourced from PubChem (CID 71148378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).