[3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate

C33H27F5O6S — CID 73408903

IUPAC[3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCC1OC(Sc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C33H27F5O6S/c34-24-23(25(35)27(37)28(38)26(24)36)32(40)43-18-22-29(39)30(41-16-19-10-4-1-5-11-19)31(42-17-20-12-6-2-7-13-20)33(44-22)45-21-14-8-3-9-15-21/h1-15,22,29-31,33,39H,16-18H2
InChIKeyOVYJFRKVTAXMHU-UHFFFAOYSA-N
MW646.63 g/mol
LogP6.59
Rot. Bonds11

About [3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate

[3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 73408903) has the molecular formula C33H27F5O6S and a molecular weight of 646.63 g/mol. Its IUPAC name is [3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID73408903
Molecular FormulaC33H27F5O6S
Molecular Weight646.63 g/mol
Exact Mass646.14
IUPAC Name[3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCC1OC(Sc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C33H27F5O6S/c34-24-23(25(35)27(37)28(38)26(24)36)32(40)43-18-22-29(39)30(41-16-19-10-4-1-5-11-19)31(42-17-20-12-6-2-7-13-20)33(44-22)45-21-14-8-3-9-15-21/h1-15,22,29-31,33,39H,16-18H2
InChIKeyOVYJFRKVTAXMHU-UHFFFAOYSA-N
XLogP6.59
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.63
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
Bis-(3-O-benzoyl-beta-D-galactopyranosyl)sulfane
CID 25179521
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
Ethyl 2,6-DI-O-benzoyl-1-thio-beta-D-galactopyranoside
CID 72980579
beta-D-Galactopyranoside, ethyl 1-thio-, 2,4,6-tribenzoate
CID 74889654
[4,5-Bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
CID 73409045
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
CID 11238760
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 12160140
[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate
CID 57008700
(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate
CID 58784426
[(3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate
CID 118413474
[(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,5-difluorobenzoate
CID 118413475

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate (CID 73408903) is [3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate is O=C(OCC1OC(Sc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is OVYJFRKVTAXMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F5O6S/c34-24-23(25(35)27(37)28(38)26(24)36)32(40)43-18-22-29(39)30(41-16-19-10-4-1-5-11-19)31(42-17-20-12-6-2-7-13-20)33(44-22)45-21-14-8-3-9-15-21/h1-15,22,29-31,33,39H,16-18H2.
What are the key properties of [3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate?
[3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 646.63 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 73408903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).