4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol

C21H28N2O2 — CID 144818825

IUPAC4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol
SMILESOc1ccc(C(O)CN2C[C@H]3CN(CC4=CCCC=C4)C[C@H]3C2)cc1
InChIInChI=1S/C21H28N2O2/c24-20-8-6-17(7-9-20)21(25)15-23-13-18-11-22(12-19(18)14-23)10-16-4-2-1-3-5-16/h2,4-9,18-19,21,24-25H,1,3,10-15H2/t18-,19+,21?
InChIKeyCKVCUOYHHCVXJY-PMSBKCLSSA-N
MW340.47 g/mol
LogP2.57
Rot. Bonds5

About 4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol

4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol (PubChem CID 144818825) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol.

Molecular Properties

Compound Name4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol
PubChem CID144818825
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol
SMILESOc1ccc(C(O)CN2C[C@H]3CN(CC4=CCCC=C4)C[C@H]3C2)cc1
InChIInChI=1S/C21H28N2O2/c24-20-8-6-17(7-9-20)21(25)15-23-13-18-11-22(12-19(18)14-23)10-16-4-2-1-3-5-16/h2,4-9,18-19,21,24-25H,1,3,10-15H2/t18-,19+,21?
InChIKeyCKVCUOYHHCVXJY-PMSBKCLSSA-N
XLogP2.57
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol with MolForge

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Related Compounds

(3aR,6aS)-2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 144818647
4-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol;phenol
CID 145052357
4-(1-hydroxy-2-pyrrolidin-1-ylethyl)phenol
CID 11492169
4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
CID 118981739
4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol
CID 126687196
4-[2-[5-[(2,4-difluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
CID 139667182
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(2-methylpropyl)phenyl]ethanol
CID 115561346
[1-(cyclohexa-1,5-dien-1-ylmethyl)piperidin-4-yl]methanol
CID 118281619
4-[2-[(3aS,6aR)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
CID 134450592
4-[(1S)-2-[(3aR,6aS)-5-(2-fluoro-6-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
CID 138650119
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(4-nitrosophenyl)ethanol
CID 155001254
2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-nitrosophenyl)ethanol
CID 170116951

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol?
The IUPAC name of 4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol (CID 144818825) is 4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol.
What is the SMILES notation for 4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol?
The canonical SMILES for 4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol is Oc1ccc(C(O)CN2C[C@H]3CN(CC4=CCCC=C4)C[C@H]3C2)cc1.
What is the InChIKey of 4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol?
The InChIKey is CKVCUOYHHCVXJY-PMSBKCLSSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-20-8-6-17(7-9-20)21(25)15-23-13-18-11-22(12-19(18)14-23)10-16-4-2-1-3-5-16/h2,4-9,18-19,21,24-25H,1,3,10-15H2/t18-,19+,21?.
What are the key properties of 4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol?
4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol has a molecular weight of 340.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3aR,6aS)-2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-hydroxyethyl]phenol is sourced from PubChem (CID 144818825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).