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

C27H42N2O2 — CID 21039075

IUPAC(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R)-4-[4-(dimethylamino)phenyl]-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCN(C)CCCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@H](O)Cc3ccc(N(C)C)cc3)[C@H]2C1
InChIInChI=1S/C27H42N2O2/c1-28(2)15-7-5-6-8-21-16-22-19-27(31)25(26(22)18-21)14-13-24(30)17-20-9-11-23(12-10-20)29(3)4/h9-14,16,22,24-27,30-31H,5-8,15,17-19H2,1-4H3/b14-13+/t22-,24-,25+,26-,27+/m0/s1
InChIKeyWGLWPTNBQOKEMQ-HYASBVSOSA-N
MW426.65 g/mol
LogP4.28
Rot. Bonds11

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

(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R)-4-[4-(dimethylamino)phenyl]-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21039075) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R)-4-[4-(dimethylamino)phenyl]-3-hydroxybut-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,3R)-4-[4-(dimethylamino)phenyl]-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21039075
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Name(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R)-4-[4-(dimethylamino)phenyl]-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCN(C)CCCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@H](O)Cc3ccc(N(C)C)cc3)[C@H]2C1
InChIInChI=1S/C27H42N2O2/c1-28(2)15-7-5-6-8-21-16-22-19-27(31)25(26(22)18-21)14-13-24(30)17-20-9-11-23(12-10-20)29(3)4/h9-14,16,22,24-27,30-31H,5-8,15,17-19H2,1-4H3/b14-13+/t22-,24-,25+,26-,27+/m0/s1
InChIKeyWGLWPTNBQOKEMQ-HYASBVSOSA-N
XLogP4.28
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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,3R)-4-[4-(dimethylamino)phenyl]-3-hydroxybut-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,3R)-4-[4-(dimethylamino)phenyl]-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21039075) is (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R)-4-[4-(dimethylamino)phenyl]-3-hydroxybut-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,3R)-4-[4-(dimethylamino)phenyl]-3-hydroxybut-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,3R)-4-[4-(dimethylamino)phenyl]-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CN(C)CCCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/[C@H](O)Cc3ccc(N(C)C)cc3)[C@H]2C1.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R)-4-[4-(dimethylamino)phenyl]-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is WGLWPTNBQOKEMQ-HYASBVSOSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-28(2)15-7-5-6-8-21-16-22-19-27(31)25(26(22)18-21)14-13-24(30)17-20-9-11-23(12-10-20)29(3)4/h9-14,16,22,24-27,30-31H,5-8,15,17-19H2,1-4H3/b14-13+/t22-,24-,25+,26-,27+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R)-4-[4-(dimethylamino)phenyl]-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R)-4-[4-(dimethylamino)phenyl]-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 426.65 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R)-4-[4-(dimethylamino)phenyl]-3-hydroxybut-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21039075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).