(1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol

C22H33NO — CID 10871151

IUPAC(1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESC[C@@H]1CC[C@@H](C(C)(C)N2C[C@H]3Cc4ccccc4C[C@@H]3C2)[C@H](O)C1
InChIInChI=1S/C22H33NO/c1-15-8-9-20(21(24)10-15)22(2,3)23-13-18-11-16-6-4-5-7-17(16)12-19(18)14-23/h4-7,15,18-21,24H,8-14H2,1-3H3/t15-,18-,19-,20-,21-/m1/s1
InChIKeyMVZJJGAZIDRERP-RMLALMNNSA-N
MW327.51 g/mol
LogP3.91
Rot. Bonds2

About (1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol

(1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol (PubChem CID 10871151) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is (1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
PubChem CID10871151
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name(1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESC[C@@H]1CC[C@@H](C(C)(C)N2C[C@H]3Cc4ccccc4C[C@@H]3C2)[C@H](O)C1
InChIInChI=1S/C22H33NO/c1-15-8-9-20(21(24)10-15)22(2,3)23-13-18-11-16-6-4-5-7-17(16)12-19(18)14-23/h4-7,15,18-21,24H,8-14H2,1-3H3/t15-,18-,19-,20-,21-/m1/s1
InChIKeyMVZJJGAZIDRERP-RMLALMNNSA-N
XLogP3.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol with MolForge

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Related Compounds

(1R,2S,5R)-2-[2-[(3aR,4R,9aR)-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 11101515
(1R,2S,5R)-2-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10586997
(1R,2S,5R)-2-[2-[(3R,3aR,6aR)-1-methyl-3-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 102272061
2-methyl-1,2,3,4,4a,9,9a,10-octahydroanthracene
CID 154673136
(1R,2S,5R)-5-methyl-2-[2-[(1S,5R,6S)-1-methyl-6-phenyl-3-azabicyclo[3.2.0]heptan-3-yl]propan-2-yl]cyclohexan-1-ol
CID 10882403
(3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol
CID 11002429
(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
CID 12860618
(1R,2S,5R)-5-methyl-2-[2-[(2S)-2-methylmorpholin-4-yl]propan-2-yl]cyclohexan-1-ol
CID 11990928
(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol;hydrate
CID 174940939
(1S,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 92529738
(1R,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 68635053
chloroform;5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
CID 70236087

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The IUPAC name of (1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol (CID 10871151) is (1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol.
What is the SMILES notation for (1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The canonical SMILES for (1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol is C[C@@H]1CC[C@@H](C(C)(C)N2C[C@H]3Cc4ccccc4C[C@@H]3C2)[C@H](O)C1.
What is the InChIKey of (1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The InChIKey is MVZJJGAZIDRERP-RMLALMNNSA-N. The full InChI is InChI=1S/C22H33NO/c1-15-8-9-20(21(24)10-15)22(2,3)23-13-18-11-16-6-4-5-7-17(16)12-19(18)14-23/h4-7,15,18-21,24H,8-14H2,1-3H3/t15-,18-,19-,20-,21-/m1/s1.
What are the key properties of (1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
(1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol has a molecular weight of 327.51 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-[2-[(3aS,9aS)-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol is sourced from PubChem (CID 10871151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).