(3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate

C34H46O16S — CID 54055636

IUPAC(3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(C)C(OC(C)=O)C1OC(C)=O.CC(=O)OCC1OC(Sc2ccccc2)C(C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H24O7S.C15H22O9/c1-11-17(24-13(3)21)18(25-14(4)22)16(10-23-12(2)20)26-19(11)27-15-8-6-5-7-9-15;1-7-13(21-9(3)17)14(22-10(4)18)12(6-20-8(2)16)24-15(7)23-11(5)19/h5-9,11,16-19H,10H2,1-4H3;7,12-15H,6H2,1-5H3
InChIKeyLWAXXRVKQNDAGG-UHFFFAOYSA-N
MW742.79 g/mol
LogP2.90
Rot. Bonds11

About (3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate

(3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate (PubChem CID 54055636) has the molecular formula C34H46O16S and a molecular weight of 742.79 g/mol. Its IUPAC name is (3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate
PubChem CID54055636
Molecular FormulaC34H46O16S
Molecular Weight742.79 g/mol
Exact Mass742.25
IUPAC Name(3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(C)C(OC(C)=O)C1OC(C)=O.CC(=O)OCC1OC(Sc2ccccc2)C(C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H24O7S.C15H22O9/c1-11-17(24-13(3)21)18(25-14(4)22)16(10-23-12(2)20)26-19(11)27-15-8-6-5-7-9-15;1-7-13(21-9(3)17)14(22-10(4)18)12(6-20-8(2)16)24-15(7)23-11(5)19/h5-9,11,16-19H,10H2,1-4H3;7,12-15H,6H2,1-5H3
InChIKeyLWAXXRVKQNDAGG-UHFFFAOYSA-N
XLogP2.90
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.79
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[3-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyprop-1-en-2-ylsulfinyl]phenyl]sulfinylprop-2-enoxy]oxan-2-yl]methyl acetate
CID 44590950
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-fluorophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135034424
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 2728905
Phenyl 2,3,4,6-Tetra-O-acetyl-1-thio-|A-D-mannopyranoside
CID 10993883
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11247665
[(3R,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 121233835
[(3R,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 134830630
[1-(Tert-Butoxycarbonyl)-5-(methoxycarbonyl)pyrrol-2-yl]boronic Acid
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[3,4,5-Triacetoxy-6-[4,5-diacetoxy-2-(acetoxymethyl)-6-(o-tolylsulfanyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate?
The IUPAC name of (3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate (CID 54055636) is (3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate?
The canonical SMILES for (3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(C)C(OC(C)=O)C1OC(C)=O.CC(=O)OCC1OC(Sc2ccccc2)C(C)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate?
The InChIKey is LWAXXRVKQNDAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O7S.C15H22O9/c1-11-17(24-13(3)21)18(25-14(4)22)16(10-23-12(2)20)26-19(11)27-15-8-6-5-7-9-15;1-7-13(21-9(3)17)14(22-10(4)18)12(6-20-8(2)16)24-15(7)23-11(5)19/h5-9,11,16-19H,10H2,1-4H3;7,12-15H,6H2,1-5H3.
What are the key properties of (3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate?
(3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate has a molecular weight of 742.79 g/mol, XLogP of 2.90, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-5-methyl-6-phenylsulfanyloxan-2-yl)methyl acetate;(3,4,6-triacetyloxy-5-methyloxan-2-yl)methyl acetate is sourced from PubChem (CID 54055636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).