[(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate

C21H20O7 — CID 102450483

IUPAC[(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate
SMILESO=C(O[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@]1(O)CO)c1ccccc1
InChIInChI=1S/C21H20O7/c22-13-21(26)17(28-20(25)15-9-5-2-6-10-15)12-11-16(18(21)23)27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17+,18+,21-/m1/s1
InChIKeyNCVZAESRYISDGT-OEMYIYORSA-N
MW384.38 g/mol
LogP1.09
Rot. Bonds5

About [(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate

[(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate (PubChem CID 102450483) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is [(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate
PubChem CID102450483
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name[(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate
SMILESO=C(O[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@]1(O)CO)c1ccccc1
InChIInChI=1S/C21H20O7/c22-13-21(26)17(28-20(25)15-9-5-2-6-10-15)12-11-16(18(21)23)27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17+,18+,21-/m1/s1
InChIKeyNCVZAESRYISDGT-OEMYIYORSA-N
XLogP1.09
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate with MolForge

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Related Compounds

[(1R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5,6-dihydroxycyclohex-2-en-1-yl] benzoate
CID 102450482
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(1S,2R,5S,6R)-2,5,6-triacetyloxy-1-hydroxycyclohex-3-en-1-yl]methyl benzoate
CID 163056874
[(1R,4R,5S,6S)-5-benzoyloxy-5,6-dihydroxy-4-octadecanoyloxycyclohex-2-en-1-yl] benzoate
CID 122206517
[(1R,2S,3S,6S)-3-benzoyloxy-2-hydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methyl benzoate
CID 51423780
[(1R,4S,5R,6R)-4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate
CID 101407914
[(3aR,4S,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] benzoate
CID 11173791
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate?
The IUPAC name of [(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate (CID 102450483) is [(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate.
What is the SMILES notation for [(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate?
The canonical SMILES for [(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate is O=C(O[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@]1(O)CO)c1ccccc1.
What is the InChIKey of [(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate?
The InChIKey is NCVZAESRYISDGT-OEMYIYORSA-N. The full InChI is InChI=1S/C21H20O7/c22-13-21(26)17(28-20(25)15-9-5-2-6-10-15)12-11-16(18(21)23)27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17+,18+,21-/m1/s1.
What are the key properties of [(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate?
[(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate has a molecular weight of 384.38 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,6S)-4-benzoyloxy-5,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-yl] benzoate is sourced from PubChem (CID 102450483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).