methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate

C34H28O9S — CID 102010345

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C34H28O9S/c1-39-33(38)28-26(40-30(35)22-14-6-2-7-15-22)27(41-31(36)23-16-8-3-9-17-23)29(42-32(37)24-18-10-4-11-19-24)34(43-28)44-25-20-12-5-13-21-25/h2-21,26-29,34H,1H3/t26-,27-,28-,29+,34-/m0/s1
InChIKeySADKFDXQVAAOCC-PVICZJAMSA-N
MW612.66 g/mol
LogP5.35
Rot. Bonds9

About methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 102010345) has the molecular formula C34H28O9S and a molecular weight of 612.66 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate
PubChem CID102010345
Molecular FormulaC34H28O9S
Molecular Weight612.66 g/mol
Exact Mass612.15
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C34H28O9S/c1-39-33(38)28-26(40-30(35)22-14-6-2-7-15-22)27(41-31(36)23-16-8-3-9-17-23)29(42-32(37)24-18-10-4-11-19-24)34(43-28)44-25-20-12-5-13-21-25/h2-21,26-29,34H,1H3/t26-,27-,28-,29+,34-/m0/s1
InChIKeySADKFDXQVAAOCC-PVICZJAMSA-N
XLogP5.35
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S,4S,6S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 90872634
methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 131700496
methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate
CID 11467013
methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 101157627
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
CID 15756159
methyl (2S,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxane-2-carboxylate
CID 10455350
(4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate
CID 58784418
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 71484314
methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
CID 134148701
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate (CID 102010345) is methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is SADKFDXQVAAOCC-PVICZJAMSA-N. The full InChI is InChI=1S/C34H28O9S/c1-39-33(38)28-26(40-30(35)22-14-6-2-7-15-22)27(41-31(36)23-16-8-3-9-17-23)29(42-32(37)24-18-10-4-11-19-24)34(43-28)44-25-20-12-5-13-21-25/h2-21,26-29,34H,1H3/t26-,27-,28-,29+,34-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 612.66 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 102010345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).