[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate

C22H22O7 — CID 51693964

IUPAC[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate
SMILESCO[C@@H]1C=C(COC(=O)c2ccccc2)[C@H](O)[C@H](OC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C22H22O7/c1-27-17-12-16(13-28-21(25)14-8-4-2-5-9-14)18(23)20(19(17)24)29-22(26)15-10-6-3-7-11-15/h2-12,17-20,23-24H,13H2,1H3/t17-,18+,19-,20+/m1/s1
InChIKeyHITZIDGSAVZVQH-WCIQWLHISA-N
MW398.41 g/mol
LogP1.75
Rot. Bonds6

About [(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate

[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate (PubChem CID 51693964) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate
PubChem CID51693964
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate
SMILESCO[C@@H]1C=C(COC(=O)c2ccccc2)[C@H](O)[C@H](OC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C22H22O7/c1-27-17-12-16(13-28-21(25)14-8-4-2-5-9-14)18(23)20(19(17)24)29-22(26)15-10-6-3-7-11-15/h2-12,17-20,23-24H,13H2,1H3/t17-,18+,19-,20+/m1/s1
InChIKeyHITZIDGSAVZVQH-WCIQWLHISA-N
XLogP1.75
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate with MolForge

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Related Compounds

[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate
CID 102584787
[(3R,4S,5S,6R)-4,6-dihydroxy-3,5-bis[(4-methoxyphenyl)methoxy]cyclohexen-1-yl]methyl benzoate
CID 71818348
(3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate
CID 14890279
(6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate
CID 72666659
[(1R,2R,4aR,9aR)-1-benzoyloxy-2-hydroxy-7-methoxy-2,4a,9,9a-tetrahydro-1H-xanthen-3-yl]methyl benzoate
CID 155567696
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate
CID 101098066
[(1R,4S,5S)-4,5-dihydroxy-3-(phenylmethoxymethyl)cyclopent-2-en-1-yl] benzoate
CID 102318773
[(1R,2R,5R,6R,7S,8S,11R,12R)-6,12-dibenzoyloxy-1-(benzoyloxymethyl)-5,11-dihydroxy-4-tricyclo[6.2.2.02,7]dodeca-3,9-dienyl]methyl benzoate
CID 16741797
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate?
The IUPAC name of [(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate (CID 51693964) is [(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate.
What is the SMILES notation for [(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate?
The canonical SMILES for [(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate is CO[C@@H]1C=C(COC(=O)c2ccccc2)[C@H](O)[C@H](OC(=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of [(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate?
The InChIKey is HITZIDGSAVZVQH-WCIQWLHISA-N. The full InChI is InChI=1S/C22H22O7/c1-27-17-12-16(13-28-21(25)14-8-4-2-5-9-14)18(23)20(19(17)24)29-22(26)15-10-6-3-7-11-15/h2-12,17-20,23-24H,13H2,1H3/t17-,18+,19-,20+/m1/s1.
What are the key properties of [(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate?
[(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate has a molecular weight of 398.41 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6S)-5-benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl]methyl benzoate is sourced from PubChem (CID 51693964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).