1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide

C15H19NO4 — CID 70456973

IUPAC1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide
SMILESCOC1=CC(O)(O)CC(Cc2ccccc2)(C(N)=O)C1
InChIInChI=1S/C15H19NO4/c1-20-12-8-14(13(16)17,10-15(18,19)9-12)7-11-5-3-2-4-6-11/h2-6,9,18-19H,7-8,10H2,1H3,(H2,16,17)
InChIKeyDFZULXKMFYWLGU-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.71
Rot. Bonds4

About 1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide

1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide (PubChem CID 70456973) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide
PubChem CID70456973
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide
SMILESCOC1=CC(O)(O)CC(Cc2ccccc2)(C(N)=O)C1
InChIInChI=1S/C15H19NO4/c1-20-12-8-14(13(16)17,10-15(18,19)9-12)7-11-5-3-2-4-6-11/h2-6,9,18-19H,7-8,10H2,1H3,(H2,16,17)
InChIKeyDFZULXKMFYWLGU-UHFFFAOYSA-N
XLogP0.71
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide?
The IUPAC name of 1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide (CID 70456973) is 1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide?
The canonical SMILES for 1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide is COC1=CC(O)(O)CC(Cc2ccccc2)(C(N)=O)C1.
What is the InChIKey of 1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide?
The InChIKey is DFZULXKMFYWLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-20-12-8-14(13(16)17,10-15(18,19)9-12)7-11-5-3-2-4-6-11/h2-6,9,18-19H,7-8,10H2,1H3,(H2,16,17).
What are the key properties of 1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide?
1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5,5-dihydroxy-3-methoxycyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 70456973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).