(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

C19H30N2O3 — CID 86274678

IUPAC(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
SMILESC[C@]1([C@H]2CC[C@@H]3c4[nH]ncc4C[C@H]3[C@@H]2CO)CC[C@H](O)C[C@@H]1CO
InChIInChI=1S/C19H30N2O3/c1-19(5-4-13(24)7-12(19)9-22)17-3-2-14-15(16(17)10-23)6-11-8-20-21-18(11)14/h8,12-17,22-24H,2-7,9-10H2,1H3,(H,20,21)/t12-,13+,14+,15-,16+,17+,19+/m1/s1
InChIKeyQQCAQKSSHLPOOF-PFMHHQEISA-N
MW334.46 g/mol
LogP1.84
Rot. Bonds3

About (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

(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 (PubChem CID 86274678) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86274678
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name(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
SMILESC[C@]1([C@H]2CC[C@@H]3c4[nH]ncc4C[C@H]3[C@@H]2CO)CC[C@H](O)C[C@@H]1CO
InChIInChI=1S/C19H30N2O3/c1-19(5-4-13(24)7-12(19)9-22)17-3-2-14-15(16(17)10-23)6-11-8-20-21-18(11)14/h8,12-17,22-24H,2-7,9-10H2,1H3,(H,20,21)/t12-,13+,14+,15-,16+,17+,19+/m1/s1
InChIKeyQQCAQKSSHLPOOF-PFMHHQEISA-N
XLogP1.84
TPSA89.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(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
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)-4-[1-(furan-2-yl)-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 118691060
(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
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1([C@H]2CC[C@@H]3c4[nH]ncc4C[C@H]3[C@@H]2CO)CC[C@H](O)C[C@@H]1CO.
What is the InChIKey of (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?
The InChIKey is QQCAQKSSHLPOOF-PFMHHQEISA-N. The full InChI is InChI=1S/C19H30N2O3/c1-19(5-4-13(24)7-12(19)9-22)17-3-2-14-15(16(17)10-23)6-11-8-20-21-18(11)14/h8,12-17,22-24H,2-7,9-10H2,1H3,(H,20,21)/t12-,13+,14+,15-,16+,17+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 334.46 g/mol, XLogP of 1.84, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86274678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).