(3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate

C27H26O10 — CID 14890279

IUPAC(3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate
SMILESCC(=O)OC1C=C(COC(=O)c2ccccc2)C(OC(C)=O)C(OC(=O)c2ccccc2)C1OC(C)=O
InChIInChI=1S/C27H26O10/c1-16(28)34-22-14-21(15-33-26(31)19-10-6-4-7-11-19)23(35-17(2)29)25(24(22)36-18(3)30)37-27(32)20-12-8-5-9-13-20/h4-14,22-25H,15H2,1-3H3
InChIKeyUGMVPWAZGUPKPL-UHFFFAOYSA-N
MW510.50 g/mol
LogP2.80
Rot. Bonds8

About (3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate

(3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate (PubChem CID 14890279) has the molecular formula C27H26O10 and a molecular weight of 510.50 g/mol. Its IUPAC name is (3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate.

Molecular Properties

Compound Name(3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate
PubChem CID14890279
Molecular FormulaC27H26O10
Molecular Weight510.50 g/mol
Exact Mass510.15
IUPAC Name(3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate
SMILESCC(=O)OC1C=C(COC(=O)c2ccccc2)C(OC(C)=O)C(OC(=O)c2ccccc2)C1OC(C)=O
InChIInChI=1S/C27H26O10/c1-16(28)34-22-14-21(15-33-26(31)19-10-6-4-7-11-19)23(35-17(2)29)25(24(22)36-18(3)30)37-27(32)20-12-8-5-9-13-20/h4-14,22-25H,15H2,1-3H3
InChIKeyUGMVPWAZGUPKPL-UHFFFAOYSA-N
XLogP2.80
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
(6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate
CID 72666659
[(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate
CID 46915876
[(4R,5S)-4,5-diacetyloxy-4,5-dihydrooxepin-3-yl]methyl benzoate
CID 132579548
[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate
CID 51693964
[(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate
CID 46915875
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2S,3R,4R,5S)-5-acetyloxy-3-benzoyloxy-2-methoxy-6-methylideneoxan-4-yl] benzoate
CID 23258787
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
CID 167200917
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785

Frequently Asked Questions

What is the IUPAC name of (3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate?
The IUPAC name of (3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate (CID 14890279) is (3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate.
What is the SMILES notation for (3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate?
The canonical SMILES for (3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate is CC(=O)OC1C=C(COC(=O)c2ccccc2)C(OC(C)=O)C(OC(=O)c2ccccc2)C1OC(C)=O.
What is the InChIKey of (3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate?
The InChIKey is UGMVPWAZGUPKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O10/c1-16(28)34-22-14-21(15-33-26(31)19-10-6-4-7-11-19)23(35-17(2)29)25(24(22)36-18(3)30)37-27(32)20-12-8-5-9-13-20/h4-14,22-25H,15H2,1-3H3.
What are the key properties of (3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate?
(3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate has a molecular weight of 510.50 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate is sourced from PubChem (CID 14890279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).