[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate

C25H26O8 — CID 102584787

IUPAC[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate
SMILESCCO[C@H]1C=C(COC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C25H26O8/c1-3-30-20-14-19(15-31-24(28)17-10-6-4-7-11-17)22(32-16(2)26)23(21(20)27)33-25(29)18-12-8-5-9-13-18/h4-14,20-23,27H,3,15H2,1-2H3/t20-,21+,22+,23+/m0/s1
InChIKeyPHGIVLIIWAQIMM-WBADGQHESA-N
MW454.48 g/mol
LogP2.71
Rot. Bonds8

About [(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate

[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate (PubChem CID 102584787) has the molecular formula C25H26O8 and a molecular weight of 454.48 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate
PubChem CID102584787
Molecular FormulaC25H26O8
Molecular Weight454.48 g/mol
Exact Mass454.16
IUPAC Name[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate
SMILESCCO[C@H]1C=C(COC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C25H26O8/c1-3-30-20-14-19(15-31-24(28)17-10-6-4-7-11-17)22(32-16(2)26)23(21(20)27)33-25(29)18-12-8-5-9-13-18/h4-14,20-23,27H,3,15H2,1-2H3/t20-,21+,22+,23+/m0/s1
InChIKeyPHGIVLIIWAQIMM-WBADGQHESA-N
XLogP2.71
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
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 [(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate with MolForge

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Launch Full Analysis

Related Compounds

(6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate
CID 72666659
(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
[(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate
CID 71818348
[(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate
CID 46915876
[(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,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
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate
CID 46915875

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate?
The IUPAC name of [(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate (CID 102584787) is [(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate.
What is the SMILES notation for [(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate?
The canonical SMILES for [(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate is CCO[C@H]1C=C(COC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of [(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate?
The InChIKey is PHGIVLIIWAQIMM-WBADGQHESA-N. The full InChI is InChI=1S/C25H26O8/c1-3-30-20-14-19(15-31-24(28)17-10-6-4-7-11-17)22(32-16(2)26)23(21(20)27)33-25(29)18-12-8-5-9-13-18/h4-14,20-23,27H,3,15H2,1-2H3/t20-,21+,22+,23+/m0/s1.
What are the key properties of [(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate?
[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate has a molecular weight of 454.48 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate is sourced from PubChem (CID 102584787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).