(6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate

C23H22O8 — CID 72666659

IUPAC(6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate
SMILESCC(=O)OC1C(COC(=O)c2ccccc2)=CC(O)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C23H22O8/c1-14(24)30-20-17(13-29-22(27)15-8-4-2-5-9-15)12-18(25)19(26)21(20)31-23(28)16-10-6-3-7-11-16/h2-12,18-21,25-26H,13H2,1H3
InChIKeyHPRWABWDCHFOFX-UHFFFAOYSA-N
MW426.42 g/mol
LogP1.66
Rot. Bonds6

About (6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate

(6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate (PubChem CID 72666659) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is (6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate.

Molecular Properties

Compound Name(6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate
PubChem CID72666659
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name(6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate
SMILESCC(=O)OC1C(COC(=O)c2ccccc2)=CC(O)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C23H22O8/c1-14(24)30-20-17(13-29-22(27)15-8-4-2-5-9-15)12-18(25)19(26)21(20)31-23(28)16-10-6-3-7-11-16/h2-12,18-21,25-26H,13H2,1H3
InChIKeyHPRWABWDCHFOFX-UHFFFAOYSA-N
XLogP1.66
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 51.66
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'}

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Related Compounds

[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate
CID 102584787
(3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate
CID 14890279
[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate
CID 51693964
[(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate
CID 132579548
[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 70920419
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 14679158
[(1R,3R,5R)-2-benzoyloxy-3-chloro-5-ethylcyclopentyl] benzoate;[(2R,3S,5R)-2-benzoyloxy-5-ethyl-3-hydroxycyclopentyl] benzoate;[(1R,5S)-2-benzoyloxy-5-hydroxy-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl] benzoate
CID 91043976
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
(6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate
CID 163702613

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate?
The IUPAC name of (6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate (CID 72666659) is (6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate.
What is the SMILES notation for (6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate?
The canonical SMILES for (6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate is CC(=O)OC1C(COC(=O)c2ccccc2)=CC(O)C(O)C1OC(=O)c1ccccc1.
What is the InChIKey of (6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate?
The InChIKey is HPRWABWDCHFOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O8/c1-14(24)30-20-17(13-29-22(27)15-8-4-2-5-9-15)12-18(25)19(26)21(20)31-23(28)16-10-6-3-7-11-16/h2-12,18-21,25-26H,13H2,1H3.
What are the key properties of (6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate?
(6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate has a molecular weight of 426.42 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate is sourced from PubChem (CID 72666659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).