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

C50H54O12S — CID 134997289

IUPAC[6-[[3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)OC1C(CO)OC(OCC2OC(Sc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OC(C)=O)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C50H54O12S/c1-34(52)59-43-41(28-51)61-49(47(56-31-38-22-12-5-13-23-38)45(43)54-29-36-18-8-3-9-19-36)58-33-42-44(60-35(2)53)46(55-30-37-20-10-4-11-21-37)48(57-32-39-24-14-6-15-25-39)50(62-42)63-40-26-16-7-17-27-40/h3-27,41-51H,28-33H2,1-2H3
InChIKeyKKKVFRVOFKFHFR-UHFFFAOYSA-N
MW879.04 g/mol
LogP7.44
Rot. Bonds20

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

[6-[[3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 134997289) has the molecular formula C50H54O12S and a molecular weight of 879.04 g/mol. Its IUPAC name is [6-[[3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[6-[[3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
PubChem CID134997289
Molecular FormulaC50H54O12S
Molecular Weight879.04 g/mol
Exact Mass878.33
IUPAC Name[6-[[3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)OC1C(CO)OC(OCC2OC(Sc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OC(C)=O)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C50H54O12S/c1-34(52)59-43-41(28-51)61-49(47(56-31-38-22-12-5-13-23-38)45(43)54-29-36-18-8-3-9-19-36)58-33-42-44(60-35(2)53)46(55-30-37-20-10-4-11-21-37)48(57-32-39-24-14-6-15-25-39)50(62-42)63-40-26-16-7-17-27-40/h3-27,41-51H,28-33H2,1-2H3
InChIKeyKKKVFRVOFKFHFR-UHFFFAOYSA-N
XLogP7.44
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.04
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [6-[[3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate with MolForge

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Related Compounds

beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
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
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
7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312761
[3,4-Diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455954
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
Phenyl bzac4Glu
CID 16131344
[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
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Gal(a1-3)[Bz(-2)][Bz(-6)]Gal4Ac(b)-SEt
CID 10581836
(2R,3R,4S,5R,6S)-4,5-Bis(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886062
(2S,3R,4R,5R,6R)-4,5-Bis(benzyloxy)-6-((benzyloxy)methyl)-2-(phenylthio)tetrahydro-2H-pyran-3-ol
CID 10886063

Frequently Asked Questions

What is the IUPAC name of [6-[[3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The IUPAC name of [6-[[3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (CID 134997289) is [6-[[3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.
What is the SMILES notation for [6-[[3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The canonical SMILES for [6-[[3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is CC(=O)OC1C(CO)OC(OCC2OC(Sc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OC(C)=O)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [6-[[3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The InChIKey is KKKVFRVOFKFHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54O12S/c1-34(52)59-43-41(28-51)61-49(47(56-31-38-22-12-5-13-23-38)45(43)54-29-36-18-8-3-9-19-36)58-33-42-44(60-35(2)53)46(55-30-37-20-10-4-11-21-37)48(57-32-39-24-14-6-15-25-39)50(62-42)63-40-26-16-7-17-27-40/h3-27,41-51H,28-33H2,1-2H3.
What are the key properties of [6-[[3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
[6-[[3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 879.04 g/mol, XLogP of 7.44, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-acetyloxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 134997289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).