[(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate

C28H36O13S — CID 146170005

IUPAC[(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@@H](OC(C)=O)C(C)O[C@H]1O[C@H]1C(C)O[C@@H](Sc2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C28H36O13S/c1-13-21(36-15(3)29)23(37-16(4)30)25(39-18(6)32)27(34-13)41-22-14(2)35-28(42-20-11-9-8-10-12-20)26(40-19(7)33)24(22)38-17(5)31/h8-14,21-28H,1-7H3/t13?,14?,21-,22-,23?,24?,25?,26?,27-,28-/m0/s1
InChIKeyIXMBLWBALPLSKP-QZVAACINSA-N
MW612.65 g/mol
LogP2.31
Rot. Bonds9

About [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate

[(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate (PubChem CID 146170005) has the molecular formula C28H36O13S and a molecular weight of 612.65 g/mol. Its IUPAC name is [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate
PubChem CID146170005
Molecular FormulaC28H36O13S
Molecular Weight612.65 g/mol
Exact Mass612.19
IUPAC Name[(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@@H](OC(C)=O)C(C)O[C@H]1O[C@H]1C(C)O[C@@H](Sc2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C28H36O13S/c1-13-21(36-15(3)29)23(37-16(4)30)25(39-18(6)32)27(34-13)41-22-14(2)35-28(42-20-11-9-8-10-12-20)26(40-19(7)33)24(22)38-17(5)31/h8-14,21-28H,1-7H3/t13?,14?,21-,22-,23?,24?,25?,26?,27-,28-/m0/s1
InChIKeyIXMBLWBALPLSKP-QZVAACINSA-N
XLogP2.31
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-bromophenyl)sulfanyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 44409162
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
[3,4,5-Triacetyloxy-6-(phenyldisulfanyl)oxan-2-yl]methyl acetate
CID 268068
[(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
[(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate
CID 10993739
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 2728905
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate
CID 10451655

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate (CID 146170005) is [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@@H](OC(C)=O)C(C)O[C@H]1O[C@H]1C(C)O[C@@H](Sc2ccccc2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate?
The InChIKey is IXMBLWBALPLSKP-QZVAACINSA-N. The full InChI is InChI=1S/C28H36O13S/c1-13-21(36-15(3)29)23(37-16(4)30)25(39-18(6)32)27(34-13)41-22-14(2)35-28(42-20-11-9-8-10-12-20)26(40-19(7)33)24(22)38-17(5)31/h8-14,21-28H,1-7H3/t13?,14?,21-,22-,23?,24?,25?,26?,27-,28-/m0/s1.
What are the key properties of [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate?
[(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate has a molecular weight of 612.65 g/mol, XLogP of 2.31, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-4,5-diacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-methyl-6-phenylsulfanyloxan-3-yl]oxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 146170005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).