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

C35H35NO3 — CID 150879451

IUPAC1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone
SMILESCOc1ccccc1C1[C@H]2[C@@H](CN1C(C)=O)[C@](O)(c1ccccc1)CCC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H35NO3/c1-25(37)36-24-30-32(33(36)29-20-12-13-21-31(29)39-2)34(26-14-6-3-7-15-26,27-16-8-4-9-17-27)22-23-35(30,38)28-18-10-5-11-19-28/h3-21,30,32-33,38H,22-24H2,1-2H3/t30-,32-,33?,35-/m1/s1
InChIKeyKVRYLKDIJBQSNA-RQVXSCPOSA-N
MW517.67 g/mol
LogP6.50
Rot. Bonds5

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

1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone (PubChem CID 150879451) has the molecular formula C35H35NO3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone
PubChem CID150879451
Molecular FormulaC35H35NO3
Molecular Weight517.67 g/mol
Exact Mass517.26
IUPAC Name1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone
SMILESCOc1ccccc1C1[C@H]2[C@@H](CN1C(C)=O)[C@](O)(c1ccccc1)CCC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H35NO3/c1-25(37)36-24-30-32(33(36)29-20-12-13-21-31(29)39-2)34(26-14-6-3-7-15-26,27-16-8-4-9-17-27)22-23-35(30,38)28-18-10-5-11-19-28/h3-21,30,32-33,38H,22-24H2,1-2H3/t30-,32-,33?,35-/m1/s1
InChIKeyKVRYLKDIJBQSNA-RQVXSCPOSA-N
XLogP6.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone?
The IUPAC name of 1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone (CID 150879451) is 1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone.
What is the SMILES notation for 1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone?
The canonical SMILES for 1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone is COc1ccccc1C1[C@H]2[C@@H](CN1C(C)=O)[C@](O)(c1ccccc1)CCC2(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone?
The InChIKey is KVRYLKDIJBQSNA-RQVXSCPOSA-N. The full InChI is InChI=1S/C35H35NO3/c1-25(37)36-24-30-32(33(36)29-20-12-13-21-31(29)39-2)34(26-14-6-3-7-15-26,27-16-8-4-9-17-27)22-23-35(30,38)28-18-10-5-11-19-28/h3-21,30,32-33,38H,22-24H2,1-2H3/t30-,32-,33?,35-/m1/s1.
What are the key properties of 1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone?
1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone has a molecular weight of 517.67 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,7aS)-4-hydroxy-1-(2-methoxyphenyl)-4,7,7-triphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]ethanone is sourced from PubChem (CID 150879451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).