[(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate

C16H16O5 — CID 155516615

IUPAC[(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate
SMILESCC(=O)O[C@H]1C=CC=C(COC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C16H16O5/c1-11(17)21-14-9-5-8-13(15(14)18)10-20-16(19)12-6-3-2-4-7-12/h2-9,14-15,18H,10H2,1H3/t14-,15-/m0/s1
InChIKeyLLUDVSKOGAFREF-GJZGRUSLSA-N
MW288.30 g/mol
LogP1.63
Rot. Bonds4

About [(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate

[(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate (PubChem CID 155516615) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is [(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate
PubChem CID155516615
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name[(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate
SMILESCC(=O)O[C@H]1C=CC=C(COC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C16H16O5/c1-11(17)21-14-9-5-8-13(15(14)18)10-20-16(19)12-6-3-2-4-7-12/h2-9,14-15,18H,10H2,1H3/t14-,15-/m0/s1
InChIKeyLLUDVSKOGAFREF-GJZGRUSLSA-N
XLogP1.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate?
The IUPAC name of [(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate (CID 155516615) is [(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate.
What is the SMILES notation for [(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate?
The canonical SMILES for [(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate is CC(=O)O[C@H]1C=CC=C(COC(=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of [(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate?
The InChIKey is LLUDVSKOGAFREF-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H16O5/c1-11(17)21-14-9-5-8-13(15(14)18)10-20-16(19)12-6-3-2-4-7-12/h2-9,14-15,18H,10H2,1H3/t14-,15-/m0/s1.
What are the key properties of [(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate?
[(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate has a molecular weight of 288.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate is sourced from PubChem (CID 155516615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).