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

C15H22O9S — CID 15507915

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxane-2-carboxylate
SMILESCCS[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O9S/c1-6-25-15-13(23-9(4)18)11(22-8(3)17)10(21-7(2)16)12(24-15)14(19)20-5/h10-13,15H,6H2,1-5H3/t10-,11-,12-,13+,15-/m0/s1
InChIKeyRZCZYLSGWLYZAX-BAYHKCFCSA-N
MW378.40 g/mol
LogP0.43
Rot. Bonds6

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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxane-2-carboxylate (PubChem CID 15507915) has the molecular formula C15H22O9S and a molecular weight of 378.40 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxane-2-carboxylate
PubChem CID15507915
Molecular FormulaC15H22O9S
Molecular Weight378.40 g/mol
Exact Mass378.10
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxane-2-carboxylate
SMILESCCS[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O9S/c1-6-25-15-13(23-9(4)18)11(22-8(3)17)10(21-7(2)16)12(24-15)14(19)20-5/h10-13,15H,6H2,1-5H3/t10-,11-,12-,13+,15-/m0/s1
InChIKeyRZCZYLSGWLYZAX-BAYHKCFCSA-N
XLogP0.43
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 11013415
beta-D-Glucopyranosiduronic acid, methyl 1-thio-, methyl ester, triacetate
CID 90470857
2,3,4,6-Tetra-o-acetyl-d-glucono-1,5-lactone
CID 129829632
(3,4,5-Triacetyloxy-6-oxooxan-2-yl)methyl acetate
CID 14844643
methyl (2S,3S,4R,5S)-3,4,5-triacetyloxyoxane-2-carboxylate
CID 126727520
Methyl 3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate
CID 5044561
Propan-2-yl 1-thio-beta-D-glucopyranosiduronic acid
CID 11847537
[(2R,3R,4S,5S)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methyl acetate
CID 22887048
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfanyloxane-2-carboxylate
CID 53990872
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-oxothian-2-yl]methyl acetate
CID 58895867
(3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)thian-2-one
CID 68032712
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-ylsulfanyloxane-2-carboxylic acid
CID 68942583

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxane-2-carboxylate (CID 15507915) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxane-2-carboxylate is CCS[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxane-2-carboxylate?
The InChIKey is RZCZYLSGWLYZAX-BAYHKCFCSA-N. The full InChI is InChI=1S/C15H22O9S/c1-6-25-15-13(23-9(4)18)11(22-8(3)17)10(21-7(2)16)12(24-15)14(19)20-5/h10-13,15H,6H2,1-5H3/t10-,11-,12-,13+,15-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxane-2-carboxylate has a molecular weight of 378.40 g/mol, XLogP of 0.43, 6 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-triacetyloxy-6-ethylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 15507915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).