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

C25H37NO2 — CID 21038319

IUPAC(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(Cc3cccc(N(C)C)c3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H37NO2/c1-4-5-6-10-22(27)11-12-23-24-16-19(14-20(24)17-25(23)28)13-18-8-7-9-21(15-18)26(2)3/h7-9,11-12,14-15,20,22-25,27-28H,4-6,10,13,16-17H2,1-3H3/b12-11+/t20-,22-,23+,24-,25+/m0/s1
InChIKeyGJNLTHRLCYEEJG-QYBKRYDZSA-N
MW383.58 g/mol
LogP4.74
Rot. Bonds9

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

(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038319) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxyoct-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-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038319
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(Cc3cccc(N(C)C)c3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H37NO2/c1-4-5-6-10-22(27)11-12-23-24-16-19(14-20(24)17-25(23)28)13-18-8-7-9-21(15-18)26(2)3/h7-9,11-12,14-15,20,22-25,27-28H,4-6,10,13,16-17H2,1-3H3/b12-11+/t20-,22-,23+,24-,25+/m0/s1
InChIKeyGJNLTHRLCYEEJG-QYBKRYDZSA-N
XLogP4.74
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.74
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'}

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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-hydroxyoct-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-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038319) is (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxyoct-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-hydroxyoct-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-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(Cc3cccc(N(C)C)c3)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is GJNLTHRLCYEEJG-QYBKRYDZSA-N. The full InChI is InChI=1S/C25H37NO2/c1-4-5-6-10-22(27)11-12-23-24-16-19(14-20(24)17-25(23)28)13-18-8-7-9-21(15-18)26(2)3/h7-9,11-12,14-15,20,22-25,27-28H,4-6,10,13,16-17H2,1-3H3/b12-11+/t20-,22-,23+,24-,25+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 383.58 g/mol, XLogP of 4.74, 9 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-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).