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

C25H45NO2 — CID 90874261

IUPAC(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@H]2CC(CCCCCN(CC)CC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H45NO2/c1-4-7-9-13-22(27)14-15-23-24-18-20(17-21(24)19-25(23)28)12-10-8-11-16-26(5-2)6-3/h14-15,17,21-25,27-28H,4-13,16,18-19H2,1-3H3/t21-,22-,23+,24-,25+/m0/s1
InChIKeyAMFWHLUDKVYSBK-ARXROMJUSA-N
MW391.64 g/mol
LogP5.33
Rot. Bonds14

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

(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 90874261) has the molecular formula C25H45NO2 and a molecular weight of 391.64 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID90874261
Molecular FormulaC25H45NO2
Molecular Weight391.64 g/mol
Exact Mass391.35
IUPAC Name(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC[C@H](O)C=C[C@@H]1[C@H]2CC(CCCCCN(CC)CC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H45NO2/c1-4-7-9-13-22(27)14-15-23-24-18-20(17-21(24)19-25(23)28)12-10-8-11-16-26(5-2)6-3/h14-15,17,21-25,27-28H,4-13,16,18-19H2,1-3H3/t21-,22-,23+,24-,25+/m0/s1
InChIKeyAMFWHLUDKVYSBK-ARXROMJUSA-N
XLogP5.33
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.64
LogP ≤ 55.33
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-[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-[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-[(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
5-[(5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 91502606
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(Z,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 70409446
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759066
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 91366837
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-(4-pyrrolidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038374
(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-(4-pyrrolidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90899704
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235
(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxyoct-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038851

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (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) is (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCCC[C@H](O)C=C[C@@H]1[C@H]2CC(CCCCCN(CC)CC)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is AMFWHLUDKVYSBK-ARXROMJUSA-N. The full InChI is InChI=1S/C25H45NO2/c1-4-7-9-13-22(27)14-15-23-24-18-20(17-21(24)19-25(23)28)12-10-8-11-16-26(5-2)6-3/h14-15,17,21-25,27-28H,4-13,16,18-19H2,1-3H3/t21-,22-,23+,24-,25+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 391.64 g/mol, XLogP of 5.33, 14 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-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 90874261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).