methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate

C21H30O13S — CID 177494990

IUPACmethyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OC)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CSC(C)=O)OC(C)=O)O1
InChIInChI=1S/C21H30O13S/c1-10(22)30-15-8-21(29-7,20(27)28-6)34-19(17(15)32-12(3)24)18(33-13(4)25)16(31-11(2)23)9-35-14(5)26/h15-19H,8-9H2,1-7H3/t15-,16+,17+,18+,19+,21+/m0/s1
InChIKeySRTQYVDKQJLYHE-YKFXCJJJSA-N
MW522.53 g/mol
LogP0.30
Rot. Bonds10

About methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate

methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate (PubChem CID 177494990) has the molecular formula C21H30O13S and a molecular weight of 522.53 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate
PubChem CID177494990
Molecular FormulaC21H30O13S
Molecular Weight522.53 g/mol
Exact Mass522.14
IUPAC Namemethyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OC)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CSC(C)=O)OC(C)=O)O1
InChIInChI=1S/C21H30O13S/c1-10(22)30-15-8-21(29-7,20(27)28-6)34-19(17(15)32-12(3)24)18(33-13(4)25)16(31-11(2)23)9-35-14(5)26/h15-19H,8-9H2,1-7H3/t15-,16+,17+,18+,19+,21+/m0/s1
InChIKeySRTQYVDKQJLYHE-YKFXCJJJSA-N
XLogP0.30
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4R,5S,6R)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 11058228
methyl (2R,4R,5R,6R)-2,4,5-triacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
CID 13747948
3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid
CID 20598894
methyl (2S,4R,5S,6S)-2,4,5-triacetyloxy-6-[(1S,2S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 23249913
methyl (2S,5S)-2,4,5-triacetyloxy-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 53715352
methyl 12-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyldodecanoate
CID 53760665
methyl 9-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate
CID 53765551
methyl 9-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate
CID 53765552
methyl (2S,5R)-2,4,5-triacetyloxy-6-(1,2-diacetyloxyethyl)oxane-2-carboxylate
CID 54271292
methyl 2,4,5,7,8-penta-O-acetyl-3-deoxy-D-manno-2-octulopyranosonate
CID 54271293
methyl 9-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylnonanoate
CID 67583433
3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propanoic acid
CID 69680608

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate (CID 177494990) is methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate is COC(=O)[C@@]1(OC)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CSC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate?
The InChIKey is SRTQYVDKQJLYHE-YKFXCJJJSA-N. The full InChI is InChI=1S/C21H30O13S/c1-10(22)30-15-8-21(29-7,20(27)28-6)34-19(17(15)32-12(3)24)18(33-13(4)25)16(31-11(2)23)9-35-14(5)26/h15-19H,8-9H2,1-7H3/t15-,16+,17+,18+,19+,21+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate?
methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate has a molecular weight of 522.53 g/mol, XLogP of 0.30, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(1S,2S)-1,2-diacetyloxy-3-acetylsulfanylpropyl]-2-methoxyoxane-2-carboxylate is sourced from PubChem (CID 177494990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).