(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C24H35NO — CID 21038980

IUPAC(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1ccccc1/C=C/[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H35NO/c1-18-9-6-7-11-20(18)12-13-22-23-16-19(15-21(23)17-24(22)26)10-5-4-8-14-25(2)3/h6-7,9,11-13,15,21-24,26H,4-5,8,10,14,16-17H2,1-3H3/b13-12+/t21-,22+,23-,24+/m0/s1
InChIKeyQBBVTBDOTCXSLS-HAPNSICMSA-N
MW353.55 g/mol
LogP5.07
Rot. Bonds8

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

(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038980) has the molecular formula C24H35NO and a molecular weight of 353.55 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038980
Molecular FormulaC24H35NO
Molecular Weight353.55 g/mol
Exact Mass353.27
IUPAC Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1ccccc1/C=C/[C@@H]1[C@H]2CC(CCCCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H35NO/c1-18-9-6-7-11-20(18)12-13-22-23-16-19(15-21(23)17-24(22)26)10-5-4-8-14-25(2)3/h6-7,9,11-13,15,21-24,26H,4-5,8,10,14,16-17H2,1-3H3/b13-12+/t21-,22+,23-,24+/m0/s1
InChIKeyQBBVTBDOTCXSLS-HAPNSICMSA-N
XLogP5.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038980) is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1ccccc1/C=C/[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-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is QBBVTBDOTCXSLS-HAPNSICMSA-N. The full InChI is InChI=1S/C24H35NO/c1-18-9-6-7-11-20(18)12-13-22-23-16-19(15-21(23)17-24(22)26)10-5-4-8-14-25(2)3/h6-7,9,11-13,15,21-24,26H,4-5,8,10,14,16-17H2,1-3H3/b13-12+/t21-,22+,23-,24+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 353.55 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-2-(2-methylphenyl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).