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

C28H28O7 — CID 15173437

IUPAC[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCO[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H28O7/c1-19-23(34-26(29)21-14-8-4-9-15-21)24(32-18-20-12-6-3-7-13-20)25(28(31-2)33-19)35-27(30)22-16-10-5-11-17-22/h3-17,19,23-25,28H,18H2,1-2H3/t19-,23-,24+,25+,28+/m0/s1
InChIKeyGJKOAQWUCYQBGL-GAQITVIRSA-N
MW476.53 g/mol
LogP4.41
Rot. Bonds8

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

[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 15173437) has the molecular formula C28H28O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
PubChem CID15173437
Molecular FormulaC28H28O7
Molecular Weight476.53 g/mol
Exact Mass476.18
IUPAC Name[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCO[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C28H28O7/c1-19-23(34-26(29)21-14-8-4-9-15-21)24(32-18-20-12-6-3-7-13-20)25(28(31-2)33-19)35-27(30)22-16-10-5-11-17-22/h3-17,19,23-25,28H,18H2,1-2H3/t19-,23-,24+,25+,28+/m0/s1
InChIKeyGJKOAQWUCYQBGL-GAQITVIRSA-N
XLogP4.41
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(2S,3R,4S,5S,6R)-4-(dimethylamino)-2-methoxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 71530108
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094516
[(2S,3R,4R,5S,6R)-4,5-dibenzoyloxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 14094517
[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 102405341
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(2S,3S,4R,5R,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 132558989
[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 102449200
[3-[3-acetyloxy-6-methyl-5-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-yl] benzoate
CID 162883297
[(2S,3R,4S,5R,6R)-4-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-3-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 102394562
[(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 101152536

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate (CID 15173437) is [(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate is CO[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is GJKOAQWUCYQBGL-GAQITVIRSA-N. The full InChI is InChI=1S/C28H28O7/c1-19-23(34-26(29)21-14-8-4-9-15-21)24(32-18-20-12-6-3-7-13-20)25(28(31-2)33-19)35-27(30)22-16-10-5-11-17-22/h3-17,19,23-25,28H,18H2,1-2H3/t19-,23-,24+,25+,28+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 476.53 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 15173437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).