[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate

C26H30O8S — CID 78160303

IUPAC[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccc(C)cc2)C(OC(C)=O)C(OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C26H30O8S/c1-16-10-12-21(13-11-16)35-26-25(33-19(4)29)24(31-14-20-8-6-5-7-9-20)23(32-18(3)28)22(34-26)15-30-17(2)27/h5-13,22-26H,14-15H2,1-4H3
InChIKeyYBROBAJTJZCPEO-UHFFFAOYSA-N
MW502.59 g/mol
LogP3.82
Rot. Bonds9

About [3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate

[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate (PubChem CID 78160303) has the molecular formula C26H30O8S and a molecular weight of 502.59 g/mol. Its IUPAC name is [3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
PubChem CID78160303
Molecular FormulaC26H30O8S
Molecular Weight502.59 g/mol
Exact Mass502.17
IUPAC Name[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccc(C)cc2)C(OC(C)=O)C(OCc2ccccc2)C1OC(C)=O
InChIInChI=1S/C26H30O8S/c1-16-10-12-21(13-11-16)35-26-25(33-19(4)29)24(31-14-20-8-6-5-7-9-20)23(32-18(3)28)22(34-26)15-30-17(2)27/h5-13,22-26H,14-15H2,1-4H3
InChIKeyYBROBAJTJZCPEO-UHFFFAOYSA-N
XLogP3.82
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-acetyloxy-6-[[(2R,3R,4S,5S,6R)-5-acetyloxy-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 102225729
[(2R,3S,4S,5R,6R)-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-3-yl] acetate
CID 73293695
[(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 73293533
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 52921126

Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate?
The IUPAC name of [3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate (CID 78160303) is [3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(Sc2ccc(C)cc2)C(OC(C)=O)C(OCc2ccccc2)C1OC(C)=O.
What is the InChIKey of [3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate?
The InChIKey is YBROBAJTJZCPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O8S/c1-16-10-12-21(13-11-16)35-26-25(33-19(4)29)24(31-14-20-8-6-5-7-9-20)23(32-18(3)28)22(34-26)15-30-17(2)27/h5-13,22-26H,14-15H2,1-4H3.
What are the key properties of [3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate?
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate has a molecular weight of 502.59 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 78160303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).