(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

C27H49NO2 — CID 91268888

IUPAC(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
SMILESCCCCC[C@@H](O)C=C[C@@H]1[C@H]2CC(CCCCCN(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H49NO2/c1-6-7-9-13-24(29)14-15-25-26-18-22(17-23(26)19-27(25)30)12-10-8-11-16-28(20(2)3)21(4)5/h14-15,17,20-21,23-27,29-30H,6-13,16,18-19H2,1-5H3/t23-,24+,25+,26-,27+/m0/s1
InChIKeyOOBMBXIUEWDKRY-SHZNSVIDSA-N
MW419.69 g/mol
LogP6.11
Rot. Bonds14

About (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

(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 (PubChem CID 91268888) has the molecular formula C27H49NO2 and a molecular weight of 419.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91268888
Molecular FormulaC27H49NO2
Molecular Weight419.69 g/mol
Exact Mass419.38
IUPAC Name(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
SMILESCCCCC[C@@H](O)C=C[C@@H]1[C@H]2CC(CCCCCN(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H49NO2/c1-6-7-9-13-24(29)14-15-25-26-18-22(17-23(26)19-27(25)30)12-10-8-11-16-28(20(2)3)21(4)5/h14-15,17,20-21,23-27,29-30H,6-13,16,18-19H2,1-5H3/t23-,24+,25+,26-,27+/m0/s1
InChIKeyOOBMBXIUEWDKRY-SHZNSVIDSA-N
XLogP6.11
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.69
LogP ≤ 56.11
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-[di(propan-2-yl)amino]pentyl]-3-[(3R)-3-hydroxyoct-1-enyl]-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

Related Compounds

(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-(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-(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC[C@@H](O)C=C[C@@H]1[C@H]2CC(CCCCCN(C(C)C)C(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of (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?
The InChIKey is OOBMBXIUEWDKRY-SHZNSVIDSA-N. The full InChI is InChI=1S/C27H49NO2/c1-6-7-9-13-24(29)14-15-25-26-18-22(17-23(26)19-27(25)30)12-10-8-11-16-28(20(2)3)21(4)5/h14-15,17,20-21,23-27,29-30H,6-13,16,18-19H2,1-5H3/t23-,24+,25+,26-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.69 g/mol, XLogP of 6.11, 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-[di(propan-2-yl)amino]pentyl]-3-[(3R)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 91268888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).