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

C26H39NO2 — CID 21038322

IUPAC(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(Cc3cccc(N(C)C)c3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H39NO2/c1-5-6-12-26(2,29)13-8-11-23-24-17-20(15-21(24)18-25(23)28)14-19-9-7-10-22(16-19)27(3)4/h7-11,15-16,21,23-25,28-29H,5-6,12-14,17-18H2,1-4H3/b11-8+/t21-,23+,24-,25+,26-/m0/s1
InChIKeyALVKFMRCVZPJSI-OCBFJJQPSA-N
MW397.60 g/mol
LogP5.13
Rot. Bonds9

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

(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038322) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038322
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(Cc3cccc(N(C)C)c3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H39NO2/c1-5-6-12-26(2,29)13-8-11-23-24-17-20(15-21(24)18-25(23)28)14-19-9-7-10-22(16-19)27(3)4/h7-11,15-16,21,23-25,28-29H,5-6,12-14,17-18H2,1-4H3/b11-8+/t21-,23+,24-,25+,26-/m0/s1
InChIKeyALVKFMRCVZPJSI-OCBFJJQPSA-N
XLogP5.13
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038322) is (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@](C)(O)C/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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is ALVKFMRCVZPJSI-OCBFJJQPSA-N. The full InChI is InChI=1S/C26H39NO2/c1-5-6-12-26(2,29)13-8-11-23-24-17-20(15-21(24)18-25(23)28)14-19-9-7-10-22(16-19)27(3)4/h7-11,15-16,21,23-25,28-29H,5-6,12-14,17-18H2,1-4H3/b11-8+/t21-,23+,24-,25+,26-/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 397.60 g/mol, XLogP of 5.13, 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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).