N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide

C15H17NO4 — CID 101462622

IUPACN-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide
SMILESCC(=O)N[C@H]1C=C[C@H](O)C[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO4/c1-9(17)16-13-4-3-11(18)7-12(13)10-2-5-14-15(6-10)20-8-19-14/h2-6,11-13,18H,7-8H2,1H3,(H,16,17)/t11-,12+,13-/m0/s1
InChIKeyHOUXLHVHLLTNAA-XQQFMLRXSA-N
MW275.30 g/mol
LogP1.32
Rot. Bonds2

About N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide

N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide (PubChem CID 101462622) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide
PubChem CID101462622
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC NameN-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide
SMILESCC(=O)N[C@H]1C=C[C@H](O)C[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO4/c1-9(17)16-13-4-3-11(18)7-12(13)10-2-5-14-15(6-10)20-8-19-14/h2-6,11-13,18H,7-8H2,1H3,(H,16,17)/t11-,12+,13-/m0/s1
InChIKeyHOUXLHVHLLTNAA-XQQFMLRXSA-N
XLogP1.32
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide?
The IUPAC name of N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide (CID 101462622) is N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide is CC(=O)N[C@H]1C=C[C@H](O)C[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide?
The InChIKey is HOUXLHVHLLTNAA-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9(17)16-13-4-3-11(18)7-12(13)10-2-5-14-15(6-10)20-8-19-14/h2-6,11-13,18H,7-8H2,1H3,(H,16,17)/t11-,12+,13-/m0/s1.
What are the key properties of N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide?
N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide has a molecular weight of 275.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxycyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 101462622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).