5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

C17H27NO3 — CID 21037922

IUPAC5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCC(=O)[C@@H]1C2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C17H27NO3/c1-11(19)17-14-9-12(8-13(14)10-15(17)20)6-4-5-7-16(21)18(2)3/h8,13-15,17,20H,4-7,9-10H2,1-3H3/t13-,14?,15+,17+/m0/s1
InChIKeyDCYUPAOQTNMNPB-UNHJMDIJSA-N
MW293.41 g/mol
LogP2.17
Rot. Bonds6

About 5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (PubChem CID 21037922) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
PubChem CID21037922
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCC(=O)[C@@H]1C2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C17H27NO3/c1-11(19)17-14-9-12(8-13(14)10-15(17)20)6-4-5-7-16(21)18(2)3/h8,13-15,17,20H,4-7,9-10H2,1-3H3/t13-,14?,15+,17+/m0/s1
InChIKeyDCYUPAOQTNMNPB-UNHJMDIJSA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
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 5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The IUPAC name of 5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (CID 21037922) is 5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.
What is the SMILES notation for 5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The canonical SMILES for 5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is CC(=O)[C@@H]1C2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The InChIKey is DCYUPAOQTNMNPB-UNHJMDIJSA-N. The full InChI is InChI=1S/C17H27NO3/c1-11(19)17-14-9-12(8-13(14)10-15(17)20)6-4-5-7-16(21)18(2)3/h8,13-15,17,20H,4-7,9-10H2,1-3H3/t13-,14?,15+,17+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide has a molecular weight of 293.41 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6R)-6-acetyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 21037922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).