[(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate

C18H20O8 — CID 102450482

IUPAC[(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate
SMILESCC(=O)OC[C@@]1(O)[C@H](O)[C@@H](OC(C)=O)C=C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H20O8/c1-11(19)24-10-18(23)15(9-8-14(16(18)21)25-12(2)20)26-17(22)13-6-4-3-5-7-13/h3-9,14-16,21,23H,10H2,1-2H3/t14-,15+,16+,18-/m0/s1
InChIKeyMMCPYZQGIAIGLY-LHHMISFZSA-N
MW364.35 g/mol
LogP0.37
Rot. Bonds5

About [(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate

[(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate (PubChem CID 102450482) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is [(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate
PubChem CID102450482
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name[(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate
SMILESCC(=O)OC[C@@]1(O)[C@H](O)[C@@H](OC(C)=O)C=C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H20O8/c1-11(19)24-10-18(23)15(9-8-14(16(18)21)25-12(2)20)26-17(22)13-6-4-3-5-7-13/h3-9,14-16,21,23H,10H2,1-2H3/t14-,15+,16+,18-/m0/s1
InChIKeyMMCPYZQGIAIGLY-LHHMISFZSA-N
XLogP0.37
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate with MolForge

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Related Compounds

[(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate
CID 102450483
[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
CID 163056874
[(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 51423780
[(1S,5R,6S)-6-acetyloxy-5-benzoyloxy-1-hydroxy-2-oxocyclohex-3-en-1-yl]methyl benzoate
CID 101110143
[(1R,4S,5R,6R)-4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate
CID 101407914
[(1S,2S,3R,6S)-2-acetyloxy-3-benzoyloxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 11732289
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate
CID 122206517
2-methylprop-1-enyl benzoate
CID 10487501
[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate
CID 23244395
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(3aR,4S,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] benzoate
CID 11173791

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate?
The IUPAC name of [(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate (CID 102450482) is [(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate.
What is the SMILES notation for [(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate?
The canonical SMILES for [(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate is CC(=O)OC[C@@]1(O)[C@H](O)[C@@H](OC(C)=O)C=C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate?
The InChIKey is MMCPYZQGIAIGLY-LHHMISFZSA-N. The full InChI is InChI=1S/C18H20O8/c1-11(19)24-10-18(23)15(9-8-14(16(18)21)25-12(2)20)26-17(22)13-6-4-3-5-7-13/h3-9,14-16,21,23H,10H2,1-2H3/t14-,15+,16+,18-/m0/s1.
What are the key properties of [(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate?
[(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate has a molecular weight of 364.35 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate is sourced from PubChem (CID 102450482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).