(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C28H35NO — CID 21038323

IUPAC(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(CC/C=C/[C@@H]2[C@H]3CC(Cc4cccc(N(C)C)c4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H35NO/c1-20-8-6-10-21(14-20)9-4-5-13-26-27-18-23(16-24(27)19-28(26)30)15-22-11-7-12-25(17-22)29(2)3/h5-8,10-14,16-17,24,26-28,30H,4,9,15,18-19H2,1-3H3/b13-5+/t24-,26+,27-,28+/m0/s1
InChIKeyDMRFTGOITNEJFX-NDVXTSKBSA-N
MW401.59 g/mol
LogP5.74
Rot. Bonds7

About (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038323) has the molecular formula C28H35NO and a molecular weight of 401.59 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038323
Molecular FormulaC28H35NO
Molecular Weight401.59 g/mol
Exact Mass401.27
IUPAC Name(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(CC/C=C/[C@@H]2[C@H]3CC(Cc4cccc(N(C)C)c4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H35NO/c1-20-8-6-10-21(14-20)9-4-5-13-26-27-18-23(16-24(27)19-28(26)30)15-22-11-7-12-25(17-22)29(2)3/h5-8,10-14,16-17,24,26-28,30H,4,9,15,18-19H2,1-3H3/b13-5+/t24-,26+,27-,28+/m0/s1
InChIKeyDMRFTGOITNEJFX-NDVXTSKBSA-N
XLogP5.74
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038323) is (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1cccc(CC/C=C/[C@@H]2[C@H]3CC(Cc4cccc(N(C)C)c4)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is DMRFTGOITNEJFX-NDVXTSKBSA-N. The full InChI is InChI=1S/C28H35NO/c1-20-8-6-10-21(14-20)9-4-5-13-26-27-18-23(16-24(27)19-28(26)30)15-22-11-7-12-25(17-22)29(2)3/h5-8,10-14,16-17,24,26-28,30H,4,9,15,18-19H2,1-3H3/b13-5+/t24-,26+,27-,28+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 401.59 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).