(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C20H37NO2 — CID 21039035

IUPAC(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCC[C@@](C)(O)[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C20H37NO2/c1-5-10-20(2,23)19-17-13-15(12-16(17)14-18(19)22)9-7-6-8-11-21(3)4/h12,16-19,22-23H,5-11,13-14H2,1-4H3/t16-,17-,18+,19+,20+/m0/s1
InChIKeyWCSMJKYZUHTSOF-CENDIDJXSA-N
MW323.52 g/mol
LogP3.60
Rot. Bonds9

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

(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21039035) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21039035
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCC[C@@](C)(O)[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C20H37NO2/c1-5-10-20(2,23)19-17-13-15(12-16(17)14-18(19)22)9-7-6-8-11-21(3)4/h12,16-19,22-23H,5-11,13-14H2,1-4H3/t16-,17-,18+,19+,20+/m0/s1
InChIKeyWCSMJKYZUHTSOF-CENDIDJXSA-N
XLogP3.60
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.52
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (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) is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCC[C@@](C)(O)[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is WCSMJKYZUHTSOF-CENDIDJXSA-N. The full InChI is InChI=1S/C20H37NO2/c1-5-10-20(2,23)19-17-13-15(12-16(17)14-18(19)22)9-7-6-8-11-21(3)4/h12,16-19,22-23H,5-11,13-14H2,1-4H3/t16-,17-,18+,19+,20+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 323.52 g/mol, XLogP of 3.60, 9 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)pentyl]-3-[(2R)-2-hydroxypentan-2-yl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21039035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).