[4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate

C18H22O8S — CID 14311903

IUPAC[4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(CO)OC(Sc2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H22O8S/c1-10(20)23-15-14(9-19)26-18(27-13-7-5-4-6-8-13)17(25-12(3)22)16(15)24-11(2)21/h4-8,14-19H,9H2,1-3H3
InChIKeyDIVGTOCRLJGASM-UHFFFAOYSA-N
MW398.43 g/mol
LogP1.29
Rot. Bonds6

About [4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate

[4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 14311903) has the molecular formula C18H22O8S and a molecular weight of 398.43 g/mol. Its IUPAC name is [4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID14311903
Molecular FormulaC18H22O8S
Molecular Weight398.43 g/mol
Exact Mass398.10
IUPAC Name[4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(CO)OC(Sc2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H22O8S/c1-10(20)23-15-14(9-19)26-18(27-13-7-5-4-6-8-13)17(25-12(3)22)16(15)24-11(2)21/h4-8,14-19H,9H2,1-3H3
InChIKeyDIVGTOCRLJGASM-UHFFFAOYSA-N
XLogP1.29
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
phenyl thio-beta-D-galactopyranoside
CID 2802071
Npc265687
CID 6364823
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889
Phenyl beta-D-thiogalactopyranoside
CID 314404
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)oxolane-3,4-diol
CID 46875436
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-(4-sulfamoylphenyl)sulfanyloxan-3-yl] acetate
CID 172462228
[(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
(3S,4S,2R,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479977

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate (CID 14311903) is [4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)OC1C(CO)OC(Sc2ccccc2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is DIVGTOCRLJGASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O8S/c1-10(20)23-15-14(9-19)26-18(27-13-7-5-4-6-8-13)17(25-12(3)22)16(15)24-11(2)21/h4-8,14-19H,9H2,1-3H3.
What are the key properties of [4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate?
[4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 398.43 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 14311903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).