methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate

C25H26O9S — CID 101157627

IUPACmethyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
SMILESCCS[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H26O9S/c1-4-35-25-21(33-23(28)17-13-9-6-10-14-17)19(31-15(2)26)18(20(34-25)24(29)30-3)32-22(27)16-11-7-5-8-12-16/h5-14,18-21,25H,4H2,1-3H3/t18-,19-,20-,21+,25-/m0/s1
InChIKeyFRFKUNMOVDIMOL-KHMSYKNRSA-N
MW502.54 g/mol
LogP3.02
Rot. Bonds8

About methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate (PubChem CID 101157627) has the molecular formula C25H26O9S and a molecular weight of 502.54 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
PubChem CID101157627
Molecular FormulaC25H26O9S
Molecular Weight502.54 g/mol
Exact Mass502.13
IUPAC Namemethyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
SMILESCCS[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H26O9S/c1-4-35-25-21(33-23(28)17-13-9-6-10-14-17)19(31-15(2)26)18(20(34-25)24(29)30-3)32-22(27)16-11-7-5-8-12-16/h5-14,18-21,25H,4H2,1-3H3/t18-,19-,20-,21+,25-/m0/s1
InChIKeyFRFKUNMOVDIMOL-KHMSYKNRSA-N
XLogP3.02
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.02
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)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 131700496
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 10322670
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate
CID 102010345
[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 138981486
[(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,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate
CID 54426439
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate
CID 11114935
[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 177106735
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-methoxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 10789545
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3-hydroxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 102071523

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate (CID 101157627) is methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate is CCS[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate?
The InChIKey is FRFKUNMOVDIMOL-KHMSYKNRSA-N. The full InChI is InChI=1S/C25H26O9S/c1-4-35-25-21(33-23(28)17-13-9-6-10-14-17)19(31-15(2)26)18(20(34-25)24(29)30-3)32-22(27)16-11-7-5-8-12-16/h5-14,18-21,25H,4H2,1-3H3/t18-,19-,20-,21+,25-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate has a molecular weight of 502.54 g/mol, XLogP of 3.02, 8 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)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 101157627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).