(2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid

C34H32O9 — CID 11801432

IUPAC(2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid
SMILESCOc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H32O9/c1-38-26-17-19-27(20-18-26)41-34-31(42-33(37)25-15-9-4-10-16-25)29(40-22-24-13-7-3-8-14-24)28(30(43-34)32(35)36)39-21-23-11-5-2-6-12-23/h2-20,28-31,34H,21-22H2,1H3,(H,35,36)/t28-,29-,30-,31+,34+/m0/s1
InChIKeyMLAZOCCUAMHFIL-YMEPCFLCSA-N
MW584.62 g/mol
LogP5.28
Rot. Bonds12

About (2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid (PubChem CID 11801432) has the molecular formula C34H32O9 and a molecular weight of 584.62 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid
PubChem CID11801432
Molecular FormulaC34H32O9
Molecular Weight584.62 g/mol
Exact Mass584.20
IUPAC Name(2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid
SMILESCOc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H32O9/c1-38-26-17-19-27(20-18-26)41-34-31(42-33(37)25-15-9-4-10-16-25)29(40-22-24-13-7-3-8-14-24)28(30(43-34)32(35)36)39-21-23-11-5-2-6-12-23/h2-20,28-31,34H,21-22H2,1H3,(H,35,36)/t28-,29-,30-,31+,34+/m0/s1
InChIKeyMLAZOCCUAMHFIL-YMEPCFLCSA-N
XLogP5.28
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 102405341
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
(2S,3S,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
CID 56606677
[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl] 4-methoxybenzoate
CID 11446091
[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5S,6R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methoxyphenoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 170858234
[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 16658278
benzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate
CID 24749003
(2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 132933787
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-(4-methoxyphenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 101239848
[(3R,4S,5S)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 25265643
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 11296334

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid (CID 11801432) is (2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid is COc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid?
The InChIKey is MLAZOCCUAMHFIL-YMEPCFLCSA-N. The full InChI is InChI=1S/C34H32O9/c1-38-26-17-19-27(20-18-26)41-34-31(42-33(37)25-15-9-4-10-16-25)29(40-22-24-13-7-3-8-14-24)28(30(43-34)32(35)36)39-21-23-11-5-2-6-12-23/h2-20,28-31,34H,21-22H2,1H3,(H,35,36)/t28-,29-,30-,31+,34+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid has a molecular weight of 584.62 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 11801432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).