(2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C24H44N2O2 — CID 21039356

IUPAC(2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CNCCCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H44N2O2/c1-5-6-11-24(2,28)12-9-10-21-22-16-19(15-20(22)17-23(21)27)18-25-13-7-8-14-26(3)4/h9-10,15,20-23,25,27-28H,5-8,11-14,16-18H2,1-4H3/b10-9+/t20-,21+,22-,23+,24-/m0/s1
InChIKeyLVYHPGBGYNCWGS-UBYSJBBKSA-N
MW392.63 g/mol
LogP3.75
Rot. Bonds13

About (2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21039356) has the molecular formula C24H44N2O2 and a molecular weight of 392.63 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21039356
Molecular FormulaC24H44N2O2
Molecular Weight392.63 g/mol
Exact Mass392.34
IUPAC Name(2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CNCCCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H44N2O2/c1-5-6-11-24(2,28)12-9-10-21-22-16-19(15-20(22)17-23(21)27)18-25-13-7-8-14-26(3)4/h9-10,15,20-23,25,27-28H,5-8,11-14,16-18H2,1-4H3/b10-9+/t20-,21+,22-,23+,24-/m0/s1
InChIKeyLVYHPGBGYNCWGS-UBYSJBBKSA-N
XLogP3.75
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.63
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21039356) is (2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CNCCCCN(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is LVYHPGBGYNCWGS-UBYSJBBKSA-N. The full InChI is InChI=1S/C24H44N2O2/c1-5-6-11-24(2,28)12-9-10-21-22-16-19(15-20(22)17-23(21)27)18-25-13-7-8-14-26(3)4/h9-10,15,20-23,25,27-28H,5-8,11-14,16-18H2,1-4H3/b10-9+/t20-,21+,22-,23+,24-/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 392.63 g/mol, XLogP of 3.75, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-5-[[4-(dimethylamino)butylamino]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21039356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).