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

C28H35NO2 — CID 21038320

IUPAC(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(Cc4cccc(N(C)C)c4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H35NO2/c1-19-6-4-7-20(12-19)16-25(30)10-11-26-27-17-22(14-23(27)18-28(26)31)13-21-8-5-9-24(15-21)29(2)3/h4-12,14-15,23,25-28,30-31H,13,16-18H2,1-3H3/b11-10+/t23-,25+,26+,27-,28+/m0/s1
InChIKeyOQAKITASXRLJLL-KSEWEZSBSA-N
MW417.59 g/mol
LogP4.71
Rot. Bonds7

About (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxy-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,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038320) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxy-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,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038320
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(Cc4cccc(N(C)C)c4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H35NO2/c1-19-6-4-7-20(12-19)16-25(30)10-11-26-27-17-22(14-23(27)18-28(26)31)13-21-8-5-9-24(15-21)29(2)3/h4-12,14-15,23,25-28,30-31H,13,16-18H2,1-3H3/b11-10+/t23-,25+,26+,27-,28+/m0/s1
InChIKeyOQAKITASXRLJLL-KSEWEZSBSA-N
XLogP4.71
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxy-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,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038320) is (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxy-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,3S)-3-hydroxy-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,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1cccc(C[C@H](O)/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,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is OQAKITASXRLJLL-KSEWEZSBSA-N. The full InChI is InChI=1S/C28H35NO2/c1-19-6-4-7-20(12-19)16-25(30)10-11-26-27-17-22(14-23(27)18-28(26)31)13-21-8-5-9-24(15-21)29(2)3/h4-12,14-15,23,25-28,30-31H,13,16-18H2,1-3H3/b11-10+/t23-,25+,26+,27-,28+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxy-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,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 417.59 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).