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

C28H30O6S — CID 78133563

IUPAC[2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(CO)OC(Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C28H30O6S/c1-20(30)33-25-24(17-29)34-28(35-23-15-9-4-10-16-23)27(32-19-22-13-7-3-8-14-22)26(25)31-18-21-11-5-2-6-12-21/h2-16,24-29H,17-19H2,1H3
InChIKeyBRCPPAFNEKUDMQ-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.60
Rot. Bonds10

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

[2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 78133563) has the molecular formula C28H30O6S and a molecular weight of 494.61 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID78133563
Molecular FormulaC28H30O6S
Molecular Weight494.61 g/mol
Exact Mass494.18
IUPAC Name[2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(CO)OC(Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C28H30O6S/c1-20(30)33-25-24(17-29)34-28(35-23-15-9-4-10-16-23)27(32-19-22-13-7-3-8-14-22)26(25)31-18-21-11-5-2-6-12-21/h2-16,24-29H,17-19H2,1H3
InChIKeyBRCPPAFNEKUDMQ-UHFFFAOYSA-N
XLogP4.60
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-(p-tolylthio)phenyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 9928933
7,8-Bis-benzyloxy-6-hydroxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312485
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
7-Benzyloxy-8-hydroxy-6-hydroxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312408
7-Benzyloxy-6-benzyloxymethyl-8-hydroxy-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312564
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-
CID 563133
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran
CID 11104159
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
[3-Hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
CID 73408903

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate (CID 78133563) is [2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)OC1C(CO)OC(Sc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is BRCPPAFNEKUDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6S/c1-20(30)33-25-24(17-29)34-28(35-23-15-9-4-10-16-23)27(32-19-22-13-7-3-8-14-22)26(25)31-18-21-11-5-2-6-12-21/h2-16,24-29H,17-19H2,1H3.
What are the key properties of [2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
[2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 494.61 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 78133563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).