[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate

C33H28O8S — CID 11421904

IUPAC[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@@H](Sc2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O8S/c34-21-26-27(39-30(35)22-13-5-1-6-14-22)28(40-31(36)23-15-7-2-8-16-23)29(41-32(37)24-17-9-3-10-18-24)33(38-26)42-25-19-11-4-12-20-25/h1-20,26-29,33-34H,21H2/t26-,27+,28+,29-,33+/m1/s1
InChIKeyNEFOOVSJKFYXPY-AZLQSNHZSA-N
MW584.65 g/mol
LogP5.17
Rot. Bonds9

About [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate

[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate (PubChem CID 11421904) has the molecular formula C33H28O8S and a molecular weight of 584.65 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate
PubChem CID11421904
Molecular FormulaC33H28O8S
Molecular Weight584.65 g/mol
Exact Mass584.15
IUPAC Name[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@@H](Sc2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O8S/c34-21-26-27(39-30(35)22-13-5-1-6-14-22)28(40-31(36)23-15-7-2-8-16-23)29(41-32(37)24-17-9-3-10-18-24)33(38-26)42-25-19-11-4-12-20-25/h1-20,26-29,33-34H,21H2/t26-,27+,28+,29-,33+/m1/s1
InChIKeyNEFOOVSJKFYXPY-AZLQSNHZSA-N
XLogP5.17
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate with MolForge

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Related Compounds

methyl 4-[[(1R,2S,3S,4R)-5-benzyloxy-1-(benzyloxymethyl)-2,3-dihydroxy-4-[(4-methoxycarbonylphenyl)methoxy]pentoxy]methyl]benzoate
CID 3011267
methyl 4-[[(2R,3S,4S,5R)-2,5-dibenzyloxy-3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]hexoxy]methyl]benzoate
CID 3011282
4-({[(2R,3S,4S,5R)-2,5-bis(benzyloxy)-6-[(4-carboxyphenyl)methoxy]-3,4-dihydroxyhexyl]oxy}methyl)benzoic acid
CID 3011283
(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
4-[[(1R,2S,3S,4R)-5-benzyloxy-1-(benzyloxymethyl)-4-[(4-carboxyphenyl)methoxy]-2,3-dihydroxy-pentoxy]methyl]benzoic acid
CID 3011268
octasodium;4-[[(1S,3S,6S,8S,11S,13S,16S,18S,21S,23S,26S,28S,31S,33S,36S,38S)-10,15,20,25,30,35,40-heptakis[(4-carboxylatophenyl)sulfanylmethyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]benzoate
CID 44296934
Methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylphenyl]benzoate
CID 67111391
[5,5-Bis(benzylsulfanyl)-2,3,4-trihydroxypentyl] benzoate
CID 258078
Methyl 4-[[3,4-dihydroxy-5-[(4-methoxycarbonylphenyl)methoxy]-1,6-bis(phenylmethoxy)hexan-2-yl]oxymethyl]benzoate
CID 18358291
4-[[6-[(4-Carboxyphenyl)methoxy]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoic acid
CID 18358371
Methyl 4-[[3,4-dihydroxy-6-[(4-methoxycarbonylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexoxy]methyl]benzoate
CID 18358372
Bis-(3-O-1-naphthoyl-beta-D-galactopyranosyl)sulfane
CID 25147708

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate (CID 11421904) is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate is O=C(O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@@H](Sc2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate?
The InChIKey is NEFOOVSJKFYXPY-AZLQSNHZSA-N. The full InChI is InChI=1S/C33H28O8S/c34-21-26-27(39-30(35)22-13-5-1-6-14-22)28(40-31(36)23-15-7-2-8-16-23)29(41-32(37)24-17-9-3-10-18-24)33(38-26)42-25-19-11-4-12-20-25/h1-20,26-29,33-34H,21H2/t26-,27+,28+,29-,33+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate?
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate has a molecular weight of 584.65 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 11421904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).