(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

C28H37NO — CID 11101515

IUPAC(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
SMILESC[C@@H]1CC[C@@H](C(C)(C)N2C[C@@H]3Cc4ccccc4[C@@H](c4ccccc4)[C@H]3C2)[C@H](O)C1
InChIInChI=1S/C28H37NO/c1-19-13-14-25(26(30)15-19)28(2,3)29-17-22-16-21-11-7-8-12-23(21)27(24(22)18-29)20-9-5-4-6-10-20/h4-12,19,22,24-27,30H,13-18H2,1-3H3/t19-,22+,24+,25-,26-,27-/m1/s1
InChIKeyJXRMXGKCWYBBHW-RLZWGSDNSA-N
MW403.61 g/mol
LogP5.50
Rot. Bonds3

About (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

(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 (PubChem CID 11101515) has the molecular formula C28H37NO and a molecular weight of 403.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11101515
Molecular FormulaC28H37NO
Molecular Weight403.61 g/mol
Exact Mass403.29
IUPAC Name(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
SMILESC[C@@H]1CC[C@@H](C(C)(C)N2C[C@@H]3Cc4ccccc4[C@@H](c4ccccc4)[C@H]3C2)[C@H](O)C1
InChIInChI=1S/C28H37NO/c1-19-13-14-25(26(30)15-19)28(2,3)29-17-22-16-21-11-7-8-12-23(21)27(24(22)18-29)20-9-5-4-6-10-20/h4-12,19,22,24-27,30H,13-18H2,1-3H3/t19-,22+,24+,25-,26-,27-/m1/s1
InChIKeyJXRMXGKCWYBBHW-RLZWGSDNSA-N
XLogP5.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1R,2S,5R)-2-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10586997
(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
6-phenyl-4a,5,5a,6,11,11a,12,12a-octahydrotetracene
CID 166440831
(1S,2R,5S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
CID 12860618
(3R,4S)-4-ethenyl-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-phenylpyrrolidin-3-ol
CID 11002429
(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol;hydrate
CID 174940939
(1R,2S,5R)-5-methyl-2-[2-[(2S,6R,11S)-2-phenyl-11-phenylselanyl-1-oxa-4-azaspiro[5.5]undecan-4-yl]propan-2-yl]cyclohexan-1-ol
CID 11991613
(1R,2S,5R)-2-[2-[(1R,8S,11R)-11-(2-methoxyphenyl)-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 12015506
chloroform;5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
CID 70236087
(1R,2S,5R)-5-methyl-2-[2-[(2S)-2-methylmorpholin-4-yl]propan-2-yl]cyclohexan-1-ol
CID 11990928

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@H](C(C)(C)N2C[C@@H]3Cc4ccccc4[C@@H](c4ccccc4)[C@H]3C2)[C@H](O)C1.
What is the InChIKey of (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?
The InChIKey is JXRMXGKCWYBBHW-RLZWGSDNSA-N. The full InChI is InChI=1S/C28H37NO/c1-19-13-14-25(26(30)15-19)28(2,3)29-17-22-16-21-11-7-8-12-23(21)27(24(22)18-29)20-9-5-4-6-10-20/h4-12,19,22,24-27,30H,13-18H2,1-3H3/t19-,22+,24+,25-,26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 403.61 g/mol, XLogP of 5.50, 3 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-[(3aR,4R,9aR)-4-phenyl-1,3,3a,4,9,9a-hexahydrobenzo[f]isoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol is sourced from PubChem (CID 11101515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).