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

C27H41NO2 — CID 21038321

IUPAC(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@H](C)C[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/C27H41NO2/c1-5-6-8-19(2)13-24(29)11-12-25-26-17-21(15-22(26)18-27(25)30)14-20-9-7-10-23(16-20)28(3)4/h7,9-12,15-16,19,22,24-27,29-30H,5-6,8,13-14,17-18H2,1-4H3/b12-11+/t19-,22-,24+,25+,26-,27+/m0/s1
InChIKeyWLPFZGCNPKYTJI-VVXYUEBXSA-N
MW411.63 g/mol
LogP5.37
Rot. Bonds10

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

(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038321) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038321
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@H](C)C[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/C27H41NO2/c1-5-6-8-19(2)13-24(29)11-12-25-26-17-21(15-22(26)18-27(25)30)14-20-9-7-10-23(16-20)28(3)4/h7,9-12,15-16,19,22,24-27,29-30H,5-6,8,13-14,17-18H2,1-4H3/b12-11+/t19-,22-,24+,25+,26-,27+/m0/s1
InChIKeyWLPFZGCNPKYTJI-VVXYUEBXSA-N
XLogP5.37
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.37
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,5S)-3-hydroxy-5-methylnon-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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038321) is (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-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,5S)-3-hydroxy-5-methylnon-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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@H](C)C[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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is WLPFZGCNPKYTJI-VVXYUEBXSA-N. The full InChI is InChI=1S/C27H41NO2/c1-5-6-8-19(2)13-24(29)11-12-25-26-17-21(15-22(26)18-27(25)30)14-20-9-7-10-23(16-20)28(3)4/h7,9-12,15-16,19,22,24-27,29-30H,5-6,8,13-14,17-18H2,1-4H3/b12-11+/t19-,22-,24+,25+,26-,27+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 411.63 g/mol, XLogP of 5.37, 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)-5-[[3-(dimethylamino)phenyl]methyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).