(1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol

C20H32O4 — CID 86274433

IUPAC(1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@H](CO)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@@H]21
InChIInChI=1S/C20H32O4/c1-3-20(24)9-7-15-16(12-22)17(4-5-18(15)20)19(2)8-6-14(23)10-13(19)11-21/h1,13-18,21-24H,4-12H2,2H3/t13-,14+,15+,16+,17+,18+,19+,20+/m1/s1
InChIKeyIHGJHDMDMMRDIG-DVEALZNXSA-N
MW336.47 g/mol
LogP1.55
Rot. Bonds3

About (1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol

(1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol (PubChem CID 86274433) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol.

Molecular Properties

Compound Name(1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol
PubChem CID86274433
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@H](CO)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@@H]21
InChIInChI=1S/C20H32O4/c1-3-20(24)9-7-15-16(12-22)17(4-5-18(15)20)19(2)8-6-14(23)10-13(19)11-21/h1,13-18,21-24H,4-12H2,2H3/t13-,14+,15+,16+,17+,18+,19+,20+/m1/s1
InChIKeyIHGJHDMDMMRDIG-DVEALZNXSA-N
XLogP1.55
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol with MolForge

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Related Compounds

(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-[(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-[(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
[(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
(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
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-[(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]methylcyanamide
CID 86269918
(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
2-[(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]acetamide
CID 90423369
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[(cyclopropylmethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 90423729

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol?
The IUPAC name of (1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol (CID 86274433) is (1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol.
What is the SMILES notation for (1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol?
The canonical SMILES for (1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol is C#C[C@]1(O)CC[C@H]2[C@H](CO)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@@H]21.
What is the InChIKey of (1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol?
The InChIKey is IHGJHDMDMMRDIG-DVEALZNXSA-N. The full InChI is InChI=1S/C20H32O4/c1-3-20(24)9-7-15-16(12-22)17(4-5-18(15)20)19(2)8-6-14(23)10-13(19)11-21/h1,13-18,21-24H,4-12H2,2H3/t13-,14+,15+,16+,17+,18+,19+,20+/m1/s1.
What are the key properties of (1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol?
(1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol has a molecular weight of 336.47 g/mol, XLogP of 1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4S,5S,7aS)-1-ethynyl-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-4-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroinden-1-ol is sourced from PubChem (CID 86274433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).