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

C21H20O7 — CID 14890278

IUPAC[(3R,4S,5R,6S)-5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl]methyl benzoate
SMILESO=C(OCC1=C[C@@H](O)[C@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C21H20O7/c22-16-11-15(12-27-20(25)13-7-3-1-4-8-13)17(23)19(18(16)24)28-21(26)14-9-5-2-6-10-14/h1-11,16-19,22-24H,12H2/t16-,17+,18+,19-/m1/s1
InChIKeyZOJARMGZFXZIBH-YDZRNGNQSA-N
MW384.38 g/mol
LogP1.09
Rot. Bonds5

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

[(3R,4S,5R,6S)-5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl]methyl benzoate (PubChem CID 14890278) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl]methyl benzoate
PubChem CID14890278
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name[(3R,4S,5R,6S)-5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl]methyl benzoate
SMILESO=C(OCC1=C[C@@H](O)[C@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C21H20O7/c22-16-11-15(12-27-20(25)13-7-3-1-4-8-13)17(23)19(18(16)24)28-21(26)14-9-5-2-6-10-14/h1-11,16-19,22-24H,12H2/t16-,17+,18+,19-/m1/s1
InChIKeyZOJARMGZFXZIBH-YDZRNGNQSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl]methyl benzoate?
The IUPAC name of [(3R,4S,5R,6S)-5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl]methyl benzoate (CID 14890278) is [(3R,4S,5R,6S)-5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl]methyl benzoate.
What is the SMILES notation for [(3R,4S,5R,6S)-5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl]methyl benzoate?
The canonical SMILES for [(3R,4S,5R,6S)-5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl]methyl benzoate is O=C(OCC1=C[C@@H](O)[C@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1.
What is the InChIKey of [(3R,4S,5R,6S)-5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl]methyl benzoate?
The InChIKey is ZOJARMGZFXZIBH-YDZRNGNQSA-N. The full InChI is InChI=1S/C21H20O7/c22-16-11-15(12-27-20(25)13-7-3-1-4-8-13)17(23)19(18(16)24)28-21(26)14-9-5-2-6-10-14/h1-11,16-19,22-24H,12H2/t16-,17+,18+,19-/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl]methyl benzoate?
[(3R,4S,5R,6S)-5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl]methyl 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 [(3R,4S,5R,6S)-5-benzoyloxy-3,4,6-trihydroxycyclohexen-1-yl]methyl benzoate is sourced from PubChem (CID 14890278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).