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

C25H37NO2 — CID 91606472

IUPAC(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1ccc([C@@H](O)C=C[C@@H]2[C@H]3CC(CCCCCN(C)C)=C[C@H]3C[C@H]2O)cc1
InChIInChI=1S/C25H37NO2/c1-18-8-10-20(11-9-18)24(27)13-12-22-23-16-19(15-21(23)17-25(22)28)7-5-4-6-14-26(2)3/h8-13,15,21-25,27-28H,4-7,14,16-17H2,1-3H3/t21-,22+,23-,24-,25+/m0/s1
InChIKeyMZJKAROMCBZPHK-VMAPGKTHSA-N
MW383.58 g/mol
LogP4.65
Rot. Bonds9

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

(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 91606472) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID91606472
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1ccc([C@@H](O)C=C[C@@H]2[C@H]3CC(CCCCCN(C)C)=C[C@H]3C[C@H]2O)cc1
InChIInChI=1S/C25H37NO2/c1-18-8-10-20(11-9-18)24(27)13-12-22-23-16-19(15-21(23)17-25(22)28)7-5-4-6-14-26(2)3/h8-13,15,21-25,27-28H,4-7,14,16-17H2,1-3H3/t21-,22+,23-,24-,25+/m0/s1
InChIKeyMZJKAROMCBZPHK-VMAPGKTHSA-N
XLogP4.65
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.65
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-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol with MolForge

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Related Compounds

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Tolperisone metabolite M2
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1-(4-Cyclohexylphenyl)-3-(dimethylamino)-2,2-dimethylpropan-1-ol
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2-(Diethylaminomethyl)-1-phenyldodecan-1-ol;hydrochloride
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3-(Dimethylamino)-1-(4-phenylphenyl)propan-1-ol
CID 39838
3-(Diethylamino)-1-(4-phenylphenyl)propan-1-ol
CID 39840
2-(diethylaminomethyl)-5-fluoro-2,3-dihydro-1H-inden-1-ol
CID 23284389
2-[(dimethylamino)methyl]-6-fluoro-2,3-dihydro-1H-inden-1-ol
CID 23284393
(1S,2R)-2-(diethylaminomethyl)-5-fluoro-2,3-dihydro-1H-inden-1-ol
CID 53664565

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 91606472) is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1ccc([C@@H](O)C=C[C@@H]2[C@H]3CC(CCCCCN(C)C)=C[C@H]3C[C@H]2O)cc1.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is MZJKAROMCBZPHK-VMAPGKTHSA-N. The full InChI is InChI=1S/C25H37NO2/c1-18-8-10-20(11-9-18)24(27)13-12-22-23-16-19(15-21(23)17-25(22)28)7-5-4-6-14-26(2)3/h8-13,15,21-25,27-28H,4-7,14,16-17H2,1-3H3/t21-,22+,23-,24-,25+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 383.58 g/mol, XLogP of 4.65, 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-[(3S)-3-hydroxy-3-(4-methylphenyl)prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 91606472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).