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

C25H43NO2 — CID 90830588

IUPAC(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pent-1-enyl]-3-[(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(C=CCCCN(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/h8,11-13,16,19,21-25,27-28H,5-7,9-10,14-15,17-18H2,1-4H3/t19-,21-,22+,23+,24-,25+/m0/s1
InChIKeyXSDCMLXKHSHTAF-IESFANJTSA-N
MW389.62 g/mol
LogP4.96
Rot. Bonds12

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

(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pent-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 90830588) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pent-1-enyl]-3-[(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-[5-(dimethylamino)pent-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID90830588
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pent-1-enyl]-3-[(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(C=CCCCN(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/h8,11-13,16,19,21-25,27-28H,5-7,9-10,14-15,17-18H2,1-4H3/t19-,21-,22+,23+,24-,25+/m0/s1
InChIKeyXSDCMLXKHSHTAF-IESFANJTSA-N
XLogP4.96
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.62
LogP ≤ 54.96
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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Related Compounds

(2R,3R,3aS,6aS)-5-[6-(dimethylamino)hex-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90710862
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid
CID 54144298
(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
(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-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide
CID 91443628
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-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyhept-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039095
(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
3-[[(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]methylamino]-N,N-dimethylpropanamide
CID 21039292
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide
CID 91569980

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pent-1-enyl]-3-[(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-[5-(dimethylamino)pent-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 90830588) is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pent-1-enyl]-3-[(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-[5-(dimethylamino)pent-1-enyl]-3-[(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-[5-(dimethylamino)pent-1-enyl]-3-[(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(C=CCCCN(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pent-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is XSDCMLXKHSHTAF-IESFANJTSA-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/h8,11-13,16,19,21-25,27-28H,5-7,9-10,14-15,17-18H2,1-4H3/t19-,21-,22+,23+,24-,25+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pent-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pent-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 389.62 g/mol, XLogP of 4.96, 12 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-[5-(dimethylamino)pent-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 90830588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).