(3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol

C27H29NO2 — CID 162011049

IUPAC(3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol
SMILESCOc1ccccc1[C@H]1CCC(c2ccccc2)(c2ccccc2)[C@H]2C(O)NC[C@@H]12
InChIInChI=1S/C27H29NO2/c1-30-24-15-9-8-14-22(24)21-16-17-27(19-10-4-2-5-11-19,20-12-6-3-7-13-20)25-23(21)18-28-26(25)29/h2-15,21,23,25-26,28-29H,16-18H2,1H3/t21-,23+,25-,26?/m1/s1
InChIKeyYTLZPWMCCCBCKT-LKKBWZENSA-N
MW399.53 g/mol
LogP4.71
Rot. Bonds4

About (3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol

(3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol (PubChem CID 162011049) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is (3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol.

Molecular Properties

Compound Name(3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol
PubChem CID162011049
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name(3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol
SMILESCOc1ccccc1[C@H]1CCC(c2ccccc2)(c2ccccc2)[C@H]2C(O)NC[C@@H]12
InChIInChI=1S/C27H29NO2/c1-30-24-15-9-8-14-22(24)21-16-17-27(19-10-4-2-5-11-19,20-12-6-3-7-13-20)25-23(21)18-28-26(25)29/h2-15,21,23,25-26,28-29H,16-18H2,1H3/t21-,23+,25-,26?/m1/s1
InChIKeyYTLZPWMCCCBCKT-LKKBWZENSA-N
XLogP4.71
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol with MolForge

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Related Compounds

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1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol?
The IUPAC name of (3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol (CID 162011049) is (3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol.
What is the SMILES notation for (3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol?
The canonical SMILES for (3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol is COc1ccccc1[C@H]1CCC(c2ccccc2)(c2ccccc2)[C@H]2C(O)NC[C@@H]12.
What is the InChIKey of (3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol?
The InChIKey is YTLZPWMCCCBCKT-LKKBWZENSA-N. The full InChI is InChI=1S/C27H29NO2/c1-30-24-15-9-8-14-22(24)21-16-17-27(19-10-4-2-5-11-19,20-12-6-3-7-13-20)25-23(21)18-28-26(25)29/h2-15,21,23,25-26,28-29H,16-18H2,1H3/t21-,23+,25-,26?/m1/s1.
What are the key properties of (3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol?
(3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol has a molecular weight of 399.53 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-1,2,3,3a,4,5,6,7a-octahydroisoindol-1-ol is sourced from PubChem (CID 162011049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).