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

C25H47NO2 — CID 21039086

IUPAC(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4,4-dimethyloctyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC(C)(C)[C@H](O)CC[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H47NO2/c1-6-7-14-25(2,3)24(28)13-12-21-22-17-19(16-20(22)18-23(21)27)11-9-8-10-15-26(4)5/h16,20-24,27-28H,6-15,17-18H2,1-5H3/t20-,21+,22-,23+,24+/m0/s1
InChIKeyWAKZTSNRMVHUGT-OEYYQIPYSA-N
MW393.66 g/mol
LogP5.41
Rot. Bonds13

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

(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4,4-dimethyloctyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21039086) has the molecular formula C25H47NO2 and a molecular weight of 393.66 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4,4-dimethyloctyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4,4-dimethyloctyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21039086
Molecular FormulaC25H47NO2
Molecular Weight393.66 g/mol
Exact Mass393.36
IUPAC Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4,4-dimethyloctyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC(C)(C)[C@H](O)CC[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H47NO2/c1-6-7-14-25(2,3)24(28)13-12-21-22-17-19(16-20(22)18-23(21)27)11-9-8-10-15-26(4)5/h16,20-24,27-28H,6-15,17-18H2,1-5H3/t20-,21+,22-,23+,24+/m0/s1
InChIKeyWAKZTSNRMVHUGT-OEYYQIPYSA-N
XLogP5.41
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 55.41
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'}

Analyze (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4,4-dimethyloctyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4,4-dimethyloctyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (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) is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4,4-dimethyloctyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4,4-dimethyloctyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4,4-dimethyloctyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCCC(C)(C)[C@H](O)CC[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-[(3R)-3-hydroxy-4,4-dimethyloctyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is WAKZTSNRMVHUGT-OEYYQIPYSA-N. The full InChI is InChI=1S/C25H47NO2/c1-6-7-14-25(2,3)24(28)13-12-21-22-17-19(16-20(22)18-23(21)27)11-9-8-10-15-26(4)5/h16,20-24,27-28H,6-15,17-18H2,1-5H3/t20-,21+,22-,23+,24+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4,4-dimethyloctyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4,4-dimethyloctyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 393.66 g/mol, XLogP of 5.41, 13 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-[(3R)-3-hydroxy-4,4-dimethyloctyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21039086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).