(2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C25H36ClNO2 — CID 91176043

IUPAC(2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCN(C)CCCCCC1=C[C@H]2C[C@@H](O)[C@H](C=C[C@@H](O)Cc3cccc(Cl)c3)[C@H]2C1
InChIInChI=1S/C25H36ClNO2/c1-27(2)12-5-3-4-7-18-13-20-17-25(29)23(24(20)16-18)11-10-22(28)15-19-8-6-9-21(26)14-19/h6,8-11,13-14,20,22-25,28-29H,3-5,7,12,15-17H2,1-2H3/t20-,22+,23+,24-,25+/m0/s1
InChIKeyIDCWTCYCGGULJV-DDBGIMTGSA-N
MW418.02 g/mol
LogP4.86
Rot. Bonds10

About (2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 91176043) has the molecular formula C25H36ClNO2 and a molecular weight of 418.02 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID91176043
Molecular FormulaC25H36ClNO2
Molecular Weight418.02 g/mol
Exact Mass417.24
IUPAC Name(2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCN(C)CCCCCC1=C[C@H]2C[C@@H](O)[C@H](C=C[C@@H](O)Cc3cccc(Cl)c3)[C@H]2C1
InChIInChI=1S/C25H36ClNO2/c1-27(2)12-5-3-4-7-18-13-20-17-25(29)23(24(20)16-18)11-10-22(28)15-19-8-6-9-21(26)14-19/h6,8-11,13-14,20,22-25,28-29H,3-5,7,12,15-17H2,1-2H3/t20-,22+,23+,24-,25+/m0/s1
InChIKeyIDCWTCYCGGULJV-DDBGIMTGSA-N
XLogP4.86
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.02
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,3aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91499366
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90933188
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038952
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038946
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(4-methoxyphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039119
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R)-3-hydroxyhept-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039053
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyhept-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039095
(2R,3R,3aS,6aS)-5-[3-(dimethylamino)propoxymethyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038324
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(5-pyrrolidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91568318
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(6-piperidin-1-ylhexyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91252688
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide
CID 91409542
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91606472

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 91176043) is (2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CN(C)CCCCCC1=C[C@H]2C[C@@H](O)[C@H](C=C[C@@H](O)Cc3cccc(Cl)c3)[C@H]2C1.
What is the InChIKey of (2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is IDCWTCYCGGULJV-DDBGIMTGSA-N. The full InChI is InChI=1S/C25H36ClNO2/c1-27(2)12-5-3-4-7-18-13-20-17-25(29)23(24(20)16-18)11-10-22(28)15-19-8-6-9-21(26)14-19/h6,8-11,13-14,20,22-25,28-29H,3-5,7,12,15-17H2,1-2H3/t20-,22+,23+,24-,25+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 418.02 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-3-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-[5-(dimethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 91176043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).