(1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

C22H32O3S — CID 86274680

IUPAC(1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC[C@]1([C@H]2CC[C@@H]3C(c4cccs4)=CC[C@H]3[C@@H]2CO)CC[C@H](O)C[C@@H]1CO
InChIInChI=1S/C22H32O3S/c1-22(9-8-15(25)11-14(22)12-23)20-7-6-16-17(19(20)13-24)4-5-18(16)21-3-2-10-26-21/h2-3,5,10,14-17,19-20,23-25H,4,6-9,11-13H2,1H3/t14-,15+,16+,17-,19+,20+,22+/m1/s1
InChIKeyGXPXPGAIBFPCHX-LJYMEBGFSA-N
MW376.56 g/mol
LogP3.95
Rot. Bonds4

About (1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

(1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (PubChem CID 86274680) has the molecular formula C22H32O3S and a molecular weight of 376.56 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
PubChem CID86274680
Molecular FormulaC22H32O3S
Molecular Weight376.56 g/mol
Exact Mass376.21
IUPAC Name(1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC[C@]1([C@H]2CC[C@@H]3C(c4cccs4)=CC[C@H]3[C@@H]2CO)CC[C@H](O)C[C@@H]1CO
InChIInChI=1S/C22H32O3S/c1-22(9-8-15(25)11-14(22)12-23)20-7-6-16-17(19(20)13-24)4-5-18(16)21-3-2-10-26-21/h2-3,5,10,14-17,19-20,23-25H,4,6-9,11-13H2,1H3/t14-,15+,16+,17-,19+,20+,22+/m1/s1
InChIKeyGXPXPGAIBFPCHX-LJYMEBGFSA-N
XLogP3.95
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.56
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol with MolForge

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Related Compounds

(1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(aminomethyl)-1-phenyl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride
CID 86273710
3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexan-1-ol
CID 123673616
(1S,3S,4R)-4-[(4aR,5S,6S,8aS)-5-(hydroxymethyl)-1,4,4a,5,6,7,8,8a-octahydroindeno[2,1-d]pyrazol-6-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 86274678
(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11427263
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 86270099
(1S,3S,4R)-3-(hydroxymethyl)-4-methyl-4-[(4S)-4-[[(2-methylcyclopropyl)methylamino]methyl]-1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl]cyclohexan-1-ol
CID 66838145
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylazanium
CID 140760677
1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea
CID 86268904
1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea
CID 90424140
4-[7a-methyl-1-methylidene-4-[(pyridin-4-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 123360673
(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(1H-pyrrol-2-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11442628
(4aS,5R,6S,8aS)-6-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-5-(methylaminomethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 86273708

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The IUPAC name of (1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (CID 86274680) is (1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.
What is the SMILES notation for (1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The canonical SMILES for (1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is C[C@]1([C@H]2CC[C@@H]3C(c4cccs4)=CC[C@H]3[C@@H]2CO)CC[C@H](O)C[C@@H]1CO.
What is the InChIKey of (1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The InChIKey is GXPXPGAIBFPCHX-LJYMEBGFSA-N. The full InChI is InChI=1S/C22H32O3S/c1-22(9-8-15(25)11-14(22)12-23)20-7-6-16-17(19(20)13-24)4-5-18(16)21-3-2-10-26-21/h2-3,5,10,14-17,19-20,23-25H,4,6-9,11-13H2,1H3/t14-,15+,16+,17-,19+,20+,22+/m1/s1.
What are the key properties of (1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
(1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol has a molecular weight of 376.56 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(hydroxymethyl)-1-thiophen-2-yl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is sourced from PubChem (CID 86274680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).