(2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C23H39NO2 — CID 21039398

IUPAC(2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)C#C[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C23H39NO2/c1-4-5-7-11-20(25)12-13-21-22-16-18(15-19(22)17-23(21)26)10-8-6-9-14-24(2)3/h15,19-23,25-26H,4-11,14,16-17H2,1-3H3/t19-,20-,21+,22-,23+/m0/s1
InChIKeyVGHUCRFUOUGPLD-USWKJHDZSA-N
MW361.57 g/mol
LogP4.00
Rot. Bonds10

About (2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21039398) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is (2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21039398
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name(2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)C#C[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C23H39NO2/c1-4-5-7-11-20(25)12-13-21-22-16-18(15-19(22)17-23(21)26)10-8-6-9-14-24(2)3/h15,19-23,25-26H,4-11,14,16-17H2,1-3H3/t19-,20-,21+,22-,23+/m0/s1
InChIKeyVGHUCRFUOUGPLD-USWKJHDZSA-N
XLogP4.00
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 54.00
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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-[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
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4,4-dimethyloctyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039086
(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-(diethylamino)pentyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038948
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90874261
(2R,3R,3aS,6aS)-5-[5-[di(propan-2-yl)amino]pentyl]-3-[(3R)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91268888
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039035
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21039398) is (2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCCC[C@H](O)C#C[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is VGHUCRFUOUGPLD-USWKJHDZSA-N. The full InChI is InChI=1S/C23H39NO2/c1-4-5-7-11-20(25)12-13-21-22-16-18(15-19(22)17-23(21)26)10-8-6-9-14-24(2)3/h15,19-23,25-26H,4-11,14,16-17H2,1-3H3/t19-,20-,21+,22-,23+/m0/s1.
What are the key properties of (2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 361.57 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-ynyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21039398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).