[(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate

C30H30O7S — CID 126497699

IUPAC[(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C30H30O7S/c1-3-38-30-26(37-29(33)23-17-11-6-12-18-23)20(2)25(36-28(32)22-15-9-5-10-16-22)24(35-30)19-34-27(31)21-13-7-4-8-14-21/h4-18,20,24-26,30H,3,19H2,1-2H3/t20-,24?,25+,26?,30-/m0/s1
InChIKeyJSXXGKCNTOVGNZ-FADRXUBYSA-N
MW534.63 g/mol
LogP5.41
Rot. Bonds9

About [(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate

[(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate (PubChem CID 126497699) has the molecular formula C30H30O7S and a molecular weight of 534.63 g/mol. Its IUPAC name is [(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate
PubChem CID126497699
Molecular FormulaC30H30O7S
Molecular Weight534.63 g/mol
Exact Mass534.17
IUPAC Name[(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C30H30O7S/c1-3-38-30-26(37-29(33)23-17-11-6-12-18-23)20(2)25(36-28(32)22-15-9-5-10-16-22)24(35-30)19-34-27(31)21-13-7-4-8-14-21/h4-18,20,24-26,30H,3,19H2,1-2H3/t20-,24?,25+,26?,30-/m0/s1
InChIKeyJSXXGKCNTOVGNZ-FADRXUBYSA-N
XLogP5.41
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 118241367
[(1S,3R,4R,6R,7S,8S,10S)-7-benzoyloxy-6-ethylsulfanyl-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate
CID 10578993
(3,6-dibenzoyloxy-4,5-dimethyloxan-2-yl)methyl benzoate
CID 160727114
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate
CID 169247052
[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 177106735
[(2R,3S,4S,5R)-3-benzoyloxy-5-benzylsulfanyl-4-hydroxyoxolan-2-yl]methyl benzoate
CID 131877463
(3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate
CID 570155
[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-(3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl)oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
CID 171040021
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937432
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-iodooxan-2-yl]methyl benzoate
CID 10818537

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate?
The IUPAC name of [(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate (CID 126497699) is [(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate is CCS[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate?
The InChIKey is JSXXGKCNTOVGNZ-FADRXUBYSA-N. The full InChI is InChI=1S/C30H30O7S/c1-3-38-30-26(37-29(33)23-17-11-6-12-18-23)20(2)25(36-28(32)22-15-9-5-10-16-22)24(35-30)19-34-27(31)21-13-7-4-8-14-21/h4-18,20,24-26,30H,3,19H2,1-2H3/t20-,24?,25+,26?,30-/m0/s1.
What are the key properties of [(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate?
[(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate has a molecular weight of 534.63 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-methyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 126497699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).