(5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one

C25H43NO2 — CID 91261924

IUPAC(5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one
SMILESCCCC[C@H](C)CC(=O)C=C[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO2/c1-5-6-10-19(2)15-22(27)12-13-23-24-17-20(16-21(24)18-25(23)28)11-8-7-9-14-26(3)4/h12-13,16,19,21,23-25,28H,5-11,14-15,17-18H2,1-4H3/t19-,21-,23+,24-,25+/m0/s1
InChIKeyWSGJATIVPZVZAN-FXHPDJDUSA-N
MW389.62 g/mol
LogP5.39
Rot. Bonds13

About (5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one

(5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one (PubChem CID 91261924) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is (5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one.

Molecular Properties

Compound Name(5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one
PubChem CID91261924
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC Name(5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one
SMILESCCCC[C@H](C)CC(=O)C=C[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO2/c1-5-6-10-19(2)15-22(27)12-13-23-24-17-20(16-21(24)18-25(23)28)11-8-7-9-14-26(3)4/h12-13,16,19,21,23-25,28H,5-11,14-15,17-18H2,1-4H3/t19-,21-,23+,24-,25+/m0/s1
InChIKeyWSGJATIVPZVZAN-FXHPDJDUSA-N
XLogP5.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R,4S)-3-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039090
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R)-3-hydroxyhept-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039053
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyhept-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039095
(2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(1R)-1-hydroxypentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039393
(2R,3R,3aS,6aS)-5-[6-[tert-butyl(methyl)amino]hexyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039259
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R,4S)-3-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038673
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide
CID 91443628
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91011724
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759065
5-[5-hydroxy-6-(3-hydroxy-5-methylnon-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 73081444
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 5311245
(2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91234132

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one?
The IUPAC name of (5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one (CID 91261924) is (5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one.
What is the SMILES notation for (5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one?
The canonical SMILES for (5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one is CCCC[C@H](C)CC(=O)C=C[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of (5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one?
The InChIKey is WSGJATIVPZVZAN-FXHPDJDUSA-N. The full InChI is InChI=1S/C25H43NO2/c1-5-6-10-19(2)15-22(27)12-13-23-24-17-20(16-21(24)18-25(23)28)11-8-7-9-14-26(3)4/h12-13,16,19,21,23-25,28H,5-11,14-15,17-18H2,1-4H3/t19-,21-,23+,24-,25+/m0/s1.
What are the key properties of (5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one?
(5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one has a molecular weight of 389.62 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(1R,2R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-2-hydroxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5-methylnon-1-en-3-one is sourced from PubChem (CID 91261924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).