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

C22H27NO3 — CID 138503499

IUPAC(3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESOC[C@@H](c1ccc(O)cc1)N1C[C@@H]2CC(O)(Cc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C22H27NO3/c24-15-21(17-6-8-20(25)9-7-17)23-13-18-11-22(26,12-19(18)14-23)10-16-4-2-1-3-5-16/h1-9,18-19,21,24-26H,10-15H2/t18-,19+,21-,22?/m0/s1
InChIKeyHCVCURFKMGHAML-ZQCLUDFMSA-N
MW353.46 g/mol
LogP2.74
Rot. Bonds5

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

(3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (PubChem CID 138503499) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
PubChem CID138503499
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESOC[C@@H](c1ccc(O)cc1)N1C[C@@H]2CC(O)(Cc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C22H27NO3/c24-15-21(17-6-8-20(25)9-7-17)23-13-18-11-22(26,12-19(18)14-23)10-16-4-2-1-3-5-16/h1-9,18-19,21,24-26H,10-15H2/t18-,19+,21-,22?/m0/s1
InChIKeyHCVCURFKMGHAML-ZQCLUDFMSA-N
XLogP2.74
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687393
2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 144818927
(3aS,6aR)-2-[1-(4-hydroxyphenyl)propan-2-yl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 149342515
(3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687234
2-(3-ethylazetidin-1-yl)-2-phenylethanol
CID 104549564
2-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 123595990
(2S)-2-[(3aS,6aR)-5-benzyl-5-fluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)-2-sulfanylethanone
CID 166732864
(2R)-2-[(15R,19S)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-phenylethanol
CID 101233461
5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one
CID 126687364
6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one
CID 167300852
6-[1-[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one
CID 126686944
N-[4-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]phenyl]acetamide
CID 123229576

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (CID 138503499) is (3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is OC[C@@H](c1ccc(O)cc1)N1C[C@@H]2CC(O)(Cc3ccccc3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The InChIKey is HCVCURFKMGHAML-ZQCLUDFMSA-N. The full InChI is InChI=1S/C22H27NO3/c24-15-21(17-6-8-20(25)9-7-17)23-13-18-11-22(26,12-19(18)14-23)10-16-4-2-1-3-5-16/h1-9,18-19,21,24-26H,10-15H2/t18-,19+,21-,22?/m0/s1.
What are the key properties of (3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
(3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol has a molecular weight of 353.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-benzyl-2-[(1R)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 138503499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).