(3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

C24H31NO2 — CID 126687393

IUPAC(3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCC(C)(CN1C[C@@H]2CC(O)(Cc3ccccc3)C[C@@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C24H31NO2/c1-23(2,21-8-10-22(26)11-9-21)17-25-15-19-13-24(27,14-20(19)16-25)12-18-6-4-3-5-7-18/h3-11,19-20,26-27H,12-17H2,1-2H3/t19-,20+,24?
InChIKeyPKQSORXFAMHSCF-VXMMSVGHSA-N
MW365.52 g/mol
LogP3.99
Rot. Bonds5

About (3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

(3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (PubChem CID 126687393) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
PubChem CID126687393
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESCC(C)(CN1C[C@@H]2CC(O)(Cc3ccccc3)C[C@@H]2C1)c1ccc(O)cc1
InChIInChI=1S/C24H31NO2/c1-23(2,21-8-10-22(26)11-9-21)17-25-15-19-13-24(27,14-20(19)16-25)12-18-6-4-3-5-7-18/h3-11,19-20,26-27H,12-17H2,1-2H3/t19-,20+,24?
InChIKeyPKQSORXFAMHSCF-VXMMSVGHSA-N
XLogP3.99
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (CID 126687393) is (3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is CC(C)(CN1C[C@@H]2CC(O)(Cc3ccccc3)C[C@@H]2C1)c1ccc(O)cc1.
What is the InChIKey of (3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The InChIKey is PKQSORXFAMHSCF-VXMMSVGHSA-N. The full InChI is InChI=1S/C24H31NO2/c1-23(2,21-8-10-22(26)11-9-21)17-25-15-19-13-24(27,14-20(19)16-25)12-18-6-4-3-5-7-18/h3-11,19-20,26-27H,12-17H2,1-2H3/t19-,20+,24?.
What are the key properties of (3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
(3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol has a molecular weight of 365.52 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 126687393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).