(1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol

C20H35NO — CID 10566524

IUPAC(1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCC[C@H]1C=C[C@H]2CN(C(C)(C)[C@@H]3CC[C@@H](C)C[C@H]3O)C[C@H]2C1
InChIInChI=1S/C20H35NO/c1-5-15-7-8-16-12-21(13-17(16)11-15)20(3,4)18-9-6-14(2)10-19(18)22/h7-8,14-19,22H,5-6,9-13H2,1-4H3/t14-,15+,16+,17-,18-,19-/m1/s1
InChIKeyOWIWZDJHPOJJLZ-PXRSPZQOSA-N
MW305.51 g/mol
LogP4.10
Rot. Bonds3

About (1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol

(1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol (PubChem CID 10566524) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is (1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
PubChem CID10566524
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC Name(1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCC[C@H]1C=C[C@H]2CN(C(C)(C)[C@@H]3CC[C@@H](C)C[C@H]3O)C[C@H]2C1
InChIInChI=1S/C20H35NO/c1-5-15-7-8-16-12-21(13-17(16)11-15)20(3,4)18-9-6-14(2)10-19(18)22/h7-8,14-19,22H,5-6,9-13H2,1-4H3/t14-,15+,16+,17-,18-,19-/m1/s1
InChIKeyOWIWZDJHPOJJLZ-PXRSPZQOSA-N
XLogP4.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol with MolForge

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Related Compounds

(1R,2S,5R)-2-[2-[(3aS,5S,7aS)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10518701
(1R,2S,5R)-2-[2-[(3aR,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10590724
(1R,2S,5R)-2-[2-[(3aR,5S,7aS)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 10756996
(1R,2S,5R)-2-[2-[(3R,4S)-3-ethenyl-4-methylpyrrolidin-1-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 11207827
(1R,2S,5R)-2-[2-[(3S,4S)-3-ethyl-4-prop-1-en-2-ylpyrrolidin-1-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 11220108
(1R,2S,5R)-5-methyl-2-[2-[(3S,4S)-3-methyl-4-prop-1-en-2-ylpyrrolidin-1-yl]propan-2-yl]cyclohexan-1-ol
CID 11231308
(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-4,7-dihydro-2H-azepin-3-ol
CID 11404105
(3S,6Z)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-3-propan-2-yl-2,4,5,8-tetrahydroazocin-3-ol
CID 11427289
(1R,2S,5R)-2-[2-[(4R)-3,3-dimethyl-4-prop-1-en-2-ylpyrrolidin-1-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 11483240
(1R,2S,5R)-2-[2-[(5S)-2-azaspiro[4.5]dec-6-en-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol
CID 11737875
2-(1-Cyclohex-2-en-1-ylpyrrolidin-2-yl)cyclohexan-1-ol
CID 114620908

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The IUPAC name of (1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol (CID 10566524) is (1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol.
What is the SMILES notation for (1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The canonical SMILES for (1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol is CC[C@H]1C=C[C@H]2CN(C(C)(C)[C@@H]3CC[C@@H](C)C[C@H]3O)C[C@H]2C1.
What is the InChIKey of (1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
The InChIKey is OWIWZDJHPOJJLZ-PXRSPZQOSA-N. The full InChI is InChI=1S/C20H35NO/c1-5-15-7-8-16-12-21(13-17(16)11-15)20(3,4)18-9-6-14(2)10-19(18)22/h7-8,14-19,22H,5-6,9-13H2,1-4H3/t14-,15+,16+,17-,18-,19-/m1/s1.
What are the key properties of (1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol?
(1R,2S,5R)-2-[2-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol has a molecular weight of 305.51 g/mol, XLogP of 4.10, 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-[(3aS,5R,7aR)-5-ethyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]propan-2-yl]-5-methylcyclohexan-1-ol is sourced from PubChem (CID 10566524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).