[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate

C27H26O7 — CID 135011829

IUPAC[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
SMILESCC1O[C@@H](OCc2ccccc2)C(O)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H26O7/c1-18-23(33-25(29)20-13-7-3-8-14-20)24(34-26(30)21-15-9-4-10-16-21)22(28)27(32-18)31-17-19-11-5-2-6-12-19/h2-16,18,22-24,27-28H,17H2,1H3/t18?,22?,23-,24?,27-/m1/s1
InChIKeyQFJZFLKHUWJBRB-YLSDJKHASA-N
MW462.50 g/mol
LogP3.76
Rot. Bonds7

About [(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate

[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 135011829) has the molecular formula C27H26O7 and a molecular weight of 462.50 g/mol. Its IUPAC name is [(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
PubChem CID135011829
Molecular FormulaC27H26O7
Molecular Weight462.50 g/mol
Exact Mass462.17
IUPAC Name[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
SMILESCC1O[C@@H](OCc2ccccc2)C(O)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H26O7/c1-18-23(33-25(29)20-13-7-3-8-14-20)24(34-26(30)21-15-9-4-10-16-21)22(28)27(32-18)31-17-19-11-5-2-6-12-19/h2-16,18,22-24,27-28H,17H2,1H3/t18?,22?,23-,24?,27-/m1/s1
InChIKeyQFJZFLKHUWJBRB-YLSDJKHASA-N
XLogP3.76
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate
CID 11280965
[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 102449200
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11163924
(5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl) benzoate
CID 58784411
[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
CID 90733284
[(2R,3R,4R)-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 14768720
[(2S,3R,4R,5S,6S)-4-benzoyloxy-6-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 101199931
[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 102405341
[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-[(4-methoxyphenyl)methoxy]oxan-3-yl] benzoate
CID 102573418
[(2S,3R,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162897

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate (CID 135011829) is [(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate is CC1O[C@@H](OCc2ccccc2)C(O)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is QFJZFLKHUWJBRB-YLSDJKHASA-N. The full InChI is InChI=1S/C27H26O7/c1-18-23(33-25(29)20-13-7-3-8-14-20)24(34-26(30)21-15-9-4-10-16-21)22(28)27(32-18)31-17-19-11-5-2-6-12-19/h2-16,18,22-24,27-28H,17H2,1H3/t18?,22?,23-,24?,27-/m1/s1.
What are the key properties of [(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate?
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 462.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 135011829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).