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

C16H27NO3 — CID 21038739

IUPAC5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCN(C)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@@H](CO)[C@H]2C1
InChIInChI=1S/C16H27NO3/c1-17(2)16(20)6-4-3-5-11-7-12-9-15(19)14(10-18)13(12)8-11/h7,12-15,18-19H,3-6,8-10H2,1-2H3/t12-,13-,14-,15+/m0/s1
InChIKeyVEJMQOOIPOAUHF-ZQDZILKHSA-N
MW281.40 g/mol
LogP1.57
Rot. Bonds6

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

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (PubChem CID 21038739) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
PubChem CID21038739
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCN(C)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@@H](CO)[C@H]2C1
InChIInChI=1S/C16H27NO3/c1-17(2)16(20)6-4-3-5-11-7-12-9-15(19)14(10-18)13(12)8-11/h7,12-15,18-19H,3-6,8-10H2,1-2H3/t12-,13-,14-,15+/m0/s1
InChIKeyVEJMQOOIPOAUHF-ZQDZILKHSA-N
XLogP1.57
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.57
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 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (CID 21038739) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.
What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is CN(C)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@@H](CO)[C@H]2C1.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The InChIKey is VEJMQOOIPOAUHF-ZQDZILKHSA-N. The full InChI is InChI=1S/C16H27NO3/c1-17(2)16(20)6-4-3-5-11-7-12-9-15(19)14(10-18)13(12)8-11/h7,12-15,18-19H,3-6,8-10H2,1-2H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide has a molecular weight of 281.40 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 21038739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).