[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate

C27H38O17S — CID 46206405

IUPAC[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1S[C@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H38O17S/c1-11(28)36-9-18-20(38-13(3)30)22(40-15(5)32)25(27(35-8)44-18)45-24-21(39-14(4)31)19(10-37-12(2)29)43-26(42-17(7)34)23(24)41-16(6)33/h18-27H,9-10H2,1-8H3/t18-,19-,20-,21-,22+,23-,24+,25+,26?,27+/m1/s1
InChIKeyKWRWOKXWIFLMAA-IHHINWDMSA-N
MW666.65 g/mol
LogP-0.03
Rot. Bonds12

About [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 46206405) has the molecular formula C27H38O17S and a molecular weight of 666.65 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate
PubChem CID46206405
Molecular FormulaC27H38O17S
Molecular Weight666.65 g/mol
Exact Mass666.18
IUPAC Name[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1S[C@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H38O17S/c1-11(28)36-9-18-20(38-13(3)30)22(40-15(5)32)25(27(35-8)44-18)45-24-21(39-14(4)31)19(10-37-12(2)29)43-26(42-17(7)34)23(24)41-16(6)33/h18-27H,9-10H2,1-8H3/t18-,19-,20-,21-,22+,23-,24+,25+,26?,27+/m1/s1
InChIKeyKWRWOKXWIFLMAA-IHHINWDMSA-N
XLogP-0.03
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.65
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate
CID 10619645
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4S,5R)-3-acetyloxy-4-ethylsulfanyl-5-methoxyoxolan-2-yl]methyl acetate
CID 131879100
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate (CID 46206405) is [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate is CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1S[C@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is KWRWOKXWIFLMAA-IHHINWDMSA-N. The full InChI is InChI=1S/C27H38O17S/c1-11(28)36-9-18-20(38-13(3)30)22(40-15(5)32)25(27(35-8)44-18)45-24-21(39-14(4)31)19(10-37-12(2)29)43-26(42-17(7)34)23(24)41-16(6)33/h18-27H,9-10H2,1-8H3/t18-,19-,20-,21-,22+,23-,24+,25+,26?,27+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 666.65 g/mol, XLogP of -0.03, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-methoxy-5-[(3S,4S,5R,6R)-2,3,5-triacetyloxy-6-(acetyloxymethyl)oxan-4-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 46206405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).