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

C24H41NO2 — CID 21037933

IUPAC(2R,3R,3aS,6aS)-5-[(E)-5-(dimethylamino)pent-1-enyl]-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(/C=C/CCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H41NO2/c1-5-6-13-24(2,27)14-10-12-21-22-17-19(16-20(22)18-23(21)26)11-8-7-9-15-25(3)4/h8,10-12,16,20-23,26-27H,5-7,9,13-15,17-18H2,1-4H3/b11-8+,12-10+/t20-,21+,22-,23+,24-/m0/s1
InChIKeyBNHDHMXMZFGMJL-NBZVPCMYSA-N
MW375.60 g/mol
LogP4.72
Rot. Bonds11

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

(2R,3R,3aS,6aS)-5-[(E)-5-(dimethylamino)pent-1-enyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21037933) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[(E)-5-(dimethylamino)pent-1-enyl]-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-[(E)-5-(dimethylamino)pent-1-enyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21037933
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Name(2R,3R,3aS,6aS)-5-[(E)-5-(dimethylamino)pent-1-enyl]-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(/C=C/CCCN(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H41NO2/c1-5-6-13-24(2,27)14-10-12-21-22-17-19(16-20(22)18-23(21)26)11-8-7-9-15-25(3)4/h8,10-12,16,20-23,26-27H,5-7,9,13-15,17-18H2,1-4H3/b11-8+,12-10+/t20-,21+,22-,23+,24-/m0/s1
InChIKeyBNHDHMXMZFGMJL-NBZVPCMYSA-N
XLogP4.72
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.60
LogP ≤ 54.72
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[(E)-5-(dimethylamino)pent-1-enyl]-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-[(E)-5-(dimethylamino)pent-1-enyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21037933) is (2R,3R,3aS,6aS)-5-[(E)-5-(dimethylamino)pent-1-enyl]-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-[(E)-5-(dimethylamino)pent-1-enyl]-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-[(E)-5-(dimethylamino)pent-1-enyl]-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(/C=C/CCCN(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[(E)-5-(dimethylamino)pent-1-enyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is BNHDHMXMZFGMJL-NBZVPCMYSA-N. The full InChI is InChI=1S/C24H41NO2/c1-5-6-13-24(2,27)14-10-12-21-22-17-19(16-20(22)18-23(21)26)11-8-7-9-15-25(3)4/h8,10-12,16,20-23,26-27H,5-7,9,13-15,17-18H2,1-4H3/b11-8+,12-10+/t20-,21+,22-,23+,24-/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[(E)-5-(dimethylamino)pent-1-enyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[(E)-5-(dimethylamino)pent-1-enyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 375.60 g/mol, XLogP of 4.72, 11 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-[(E)-5-(dimethylamino)pent-1-enyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21037933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).