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

C27H41NO — CID 21039033

IUPAC(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-5-(3-methylphenyl)pent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(CCC/C=C/[C@@H]2[C@H]3CC(CCCCCN(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C27H41NO/c1-21-11-10-14-22(17-21)12-6-4-8-15-25-26-19-23(18-24(26)20-27(25)29)13-7-5-9-16-28(2)3/h8,10-11,14-15,17-18,24-27,29H,4-7,9,12-13,16,19-20H2,1-3H3/b15-8+/t24-,25+,26-,27+/m0/s1
InChIKeyCDPVGMXLUBNQHG-FUPSCGTNSA-N
MW395.63 g/mol
LogP5.94
Rot. Bonds11

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

(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-5-(3-methylphenyl)pent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21039033) has the molecular formula C27H41NO and a molecular weight of 395.63 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-5-(3-methylphenyl)pent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-5-(3-methylphenyl)pent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21039033
Molecular FormulaC27H41NO
Molecular Weight395.63 g/mol
Exact Mass395.32
IUPAC Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-5-(3-methylphenyl)pent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(CCC/C=C/[C@@H]2[C@H]3CC(CCCCCN(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C27H41NO/c1-21-11-10-14-22(17-21)12-6-4-8-15-25-26-19-23(18-24(26)20-27(25)29)13-7-5-9-16-28(2)3/h8,10-11,14-15,17-18,24-27,29H,4-7,9,12-13,16,19-20H2,1-3H3/b15-8+/t24-,25+,26-,27+/m0/s1
InChIKeyCDPVGMXLUBNQHG-FUPSCGTNSA-N
XLogP5.94
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 55.94
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)-5-(3-methylphenyl)pent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-5-(3-methylphenyl)pent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21039033) is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-5-(3-methylphenyl)pent-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-[(E)-5-(3-methylphenyl)pent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-5-(3-methylphenyl)pent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1cccc(CCC/C=C/[C@@H]2[C@H]3CC(CCCCCN(C)C)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-5-(3-methylphenyl)pent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is CDPVGMXLUBNQHG-FUPSCGTNSA-N. The full InChI is InChI=1S/C27H41NO/c1-21-11-10-14-22(17-21)12-6-4-8-15-25-26-19-23(18-24(26)20-27(25)29)13-7-5-9-16-28(2)3/h8,10-11,14-15,17-18,24-27,29H,4-7,9,12-13,16,19-20H2,1-3H3/b15-8+/t24-,25+,26-,27+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-5-(3-methylphenyl)pent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-5-(3-methylphenyl)pent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 395.63 g/mol, XLogP of 5.94, 11 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)-5-(3-methylphenyl)pent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21039033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).