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

C43H42O9 — CID 24749003

IUPACbenzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](C)O[C@@H](OCc3ccccc3C(=O)OCc3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C43H42O9/c1-30-38(47-26-31-14-6-3-7-15-31)39(48-27-33-22-24-36(46-2)25-23-33)40(52-41(44)34-18-10-5-11-19-34)43(51-30)50-29-35-20-12-13-21-37(35)42(45)49-28-32-16-8-4-9-17-32/h3-25,30,38-40,43H,26-29H2,1-2H3/t30-,38-,39+,40+,43+/m0/s1
InChIKeyZVMMKVHBXFZZCD-GRPZNJOTSA-N
MW702.80 g/mol
LogP7.71
Rot. Bonds15

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

benzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate (PubChem CID 24749003) has the molecular formula C43H42O9 and a molecular weight of 702.80 g/mol. Its IUPAC name is benzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate
PubChem CID24749003
Molecular FormulaC43H42O9
Molecular Weight702.80 g/mol
Exact Mass702.28
IUPAC Namebenzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate
SMILESCOc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](C)O[C@@H](OCc3ccccc3C(=O)OCc3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C43H42O9/c1-30-38(47-26-31-14-6-3-7-15-31)39(48-27-33-22-24-36(46-2)25-23-33)40(52-41(44)34-18-10-5-11-19-34)43(51-30)50-29-35-20-12-13-21-37(35)42(45)49-28-32-16-8-4-9-17-32/h3-25,30,38-40,43H,26-29H2,1-2H3/t30-,38-,39+,40+,43+/m0/s1
InChIKeyZVMMKVHBXFZZCD-GRPZNJOTSA-N
XLogP7.71
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.80
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 102405341
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 102449200
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020176
(2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid
CID 11801432
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-[(2S,3R,4R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102497407
(2R,3R,4S,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-methyl-2,4-bis(phenylmethoxy)oxan-3-ol
CID 102237778
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
(3R,4R,5S,6S)-4-[(4-methoxyphenyl)methoxy]-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11762365
[(2R,3S,4R,5S,6S)-5-amino-3,4-dibenzoyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 10418295

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate?
The IUPAC name of benzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate (CID 24749003) is benzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate.
What is the SMILES notation for benzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate?
The canonical SMILES for benzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate is COc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H](C)O[C@@H](OCc3ccccc3C(=O)OCc3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of benzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate?
The InChIKey is ZVMMKVHBXFZZCD-GRPZNJOTSA-N. The full InChI is InChI=1S/C43H42O9/c1-30-38(47-26-31-14-6-3-7-15-31)39(48-27-33-22-24-36(46-2)25-23-33)40(52-41(44)34-18-10-5-11-19-34)43(51-30)50-29-35-20-12-13-21-37(35)42(45)49-28-32-16-8-4-9-17-32/h3-25,30,38-40,43H,26-29H2,1-2H3/t30-,38-,39+,40+,43+/m0/s1.
What are the key properties of benzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate?
benzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate has a molecular weight of 702.80 g/mol, XLogP of 7.71, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate is sourced from PubChem (CID 24749003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).