[(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate

C23H28O11S — CID 134850594

IUPAC[(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)C1O[C@@H](Sc2ccccc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H28O11S/c1-12(24)29-11-18(30-13(2)25)19-20(31-14(3)26)21(32-15(4)27)22(33-16(5)28)23(34-19)35-17-9-7-6-8-10-17/h6-10,18-23H,11H2,1-5H3/t18-,19?,20-,21?,22?,23+/m1/s1
InChIKeyCANCNEZXEPNNCA-IAONQCPOSA-N
MW512.53 g/mol
LogP1.79
Rot. Bonds9

About [(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate

[(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate (PubChem CID 134850594) has the molecular formula C23H28O11S and a molecular weight of 512.53 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate
PubChem CID134850594
Molecular FormulaC23H28O11S
Molecular Weight512.53 g/mol
Exact Mass512.14
IUPAC Name[(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)C1O[C@@H](Sc2ccccc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H28O11S/c1-12(24)29-11-18(30-13(2)25)19-20(31-14(3)26)21(32-15(4)27)22(33-16(5)28)23(34-19)35-17-9-7-6-8-10-17/h6-10,18-23H,11H2,1-5H3/t18-,19?,20-,21?,22?,23+/m1/s1
InChIKeyCANCNEZXEPNNCA-IAONQCPOSA-N
XLogP1.79
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate with MolForge

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
beta-D-Glucopyranoside, phenylmethyl 1-thio-, tetraacetate
CID 259720
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfonyloxan-2-yl]methyl acetate
CID 172455754
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfonyloxan-2-yl]methyl acetate
CID 172461589
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 172465567
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 172468272
[(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
4-Methylphenyl 2,3,4,6-tetra-O-acetyl-b-D-thiogalactopyranoside
CID 10366693
[3,4,5-Triacetyloxy-6-(phenyldisulfanyl)oxan-2-yl]methyl acetate
CID 268068

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate (CID 134850594) is [(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)C1O[C@@H](Sc2ccccc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate?
The InChIKey is CANCNEZXEPNNCA-IAONQCPOSA-N. The full InChI is InChI=1S/C23H28O11S/c1-12(24)29-11-18(30-13(2)25)19-20(31-14(3)26)21(32-15(4)27)22(33-16(5)28)23(34-19)35-17-9-7-6-8-10-17/h6-10,18-23H,11H2,1-5H3/t18-,19?,20-,21?,22?,23+/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate?
[(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate has a molecular weight of 512.53 g/mol, XLogP of 1.79, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(3S,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]ethyl] acetate is sourced from PubChem (CID 134850594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).