(3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol

C26H27NO — CID 15289539

IUPAC(3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol
SMILESO[C@@]1(c2ccccc2)CCC(c2ccccc2)(c2ccccc2)[C@H]2CNC[C@H]21
InChIInChI=1S/C26H27NO/c28-26(22-14-8-3-9-15-22)17-16-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)23-18-27-19-24(23)26/h1-15,23-24,27-28H,16-19H2/t23-,24+,26+/m0/s1
InChIKeyCAUFDQZIJDJBEC-BFLUCZKCSA-N
MW369.51 g/mol
LogP4.49
Rot. Bonds3

About (3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol

(3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 15289539) has the molecular formula C26H27NO and a molecular weight of 369.51 g/mol. Its IUPAC name is (3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol
PubChem CID15289539
Molecular FormulaC26H27NO
Molecular Weight369.51 g/mol
Exact Mass369.21
IUPAC Name(3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol
SMILESO[C@@]1(c2ccccc2)CCC(c2ccccc2)(c2ccccc2)[C@H]2CNC[C@H]21
InChIInChI=1S/C26H27NO/c28-26(22-14-8-3-9-15-22)17-16-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)23-18-27-19-24(23)26/h1-15,23-24,27-28H,16-19H2/t23-,24+,26+/m0/s1
InChIKeyCAUFDQZIJDJBEC-BFLUCZKCSA-N
XLogP4.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol (CID 15289539) is (3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol is O[C@@]1(c2ccccc2)CCC(c2ccccc2)(c2ccccc2)[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is CAUFDQZIJDJBEC-BFLUCZKCSA-N. The full InChI is InChI=1S/C26H27NO/c28-26(22-14-8-3-9-15-22)17-16-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)23-18-27-19-24(23)26/h1-15,23-24,27-28H,16-19H2/t23-,24+,26+/m0/s1.
What are the key properties of (3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol?
(3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 369.51 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-4,7,7-triphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 15289539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).