[(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate

C38H40O7S — CID 91418907

IUPAC[(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCCS[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]1(OC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C38H40O7S/c1-3-46-37-38(45-28(2)39,35(40)32-22-14-7-15-23-32)36(43-26-31-20-12-6-13-21-31)34(42-25-30-18-10-5-11-19-30)33(44-37)27-41-24-29-16-8-4-9-17-29/h4-23,33-34,36-37H,3,24-27H2,1-2H3/t33-,34-,36+,37-,38+/m1/s1
InChIKeyXZOPHAQJVSBNPZ-PSXVVIATSA-N
MW640.80 g/mol
LogP7.04
Rot. Bonds15

About [(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 91418907) has the molecular formula C38H40O7S and a molecular weight of 640.80 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID91418907
Molecular FormulaC38H40O7S
Molecular Weight640.80 g/mol
Exact Mass640.25
IUPAC Name[(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCCS[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]1(OC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C38H40O7S/c1-3-46-37-38(45-28(2)39,35(40)32-22-14-7-15-23-32)36(43-26-31-20-12-6-13-21-31)34(42-25-30-18-10-5-11-19-30)33(44-37)27-41-24-29-16-8-4-9-17-29/h4-23,33-34,36-37H,3,24-27H2,1-2H3/t33-,34-,36+,37-,38+/m1/s1
InChIKeyXZOPHAQJVSBNPZ-PSXVVIATSA-N
XLogP7.04
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.80
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
(2S,3R,4R,5S,6S)-3,4,5-tris(benzoyloxy)-6-(1,4-dioxo-1,4-dihydronaphthalen-2-yl)-tetrahydro-2H-pyran-2-carboxylic acid
CID 44562714
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
beta-D-Galactopyranoside, ethyl 3-O-[(1S)-1-(cyclohexylmethyl)-2-oxo-2-(phenylmethoxy)ethyl]-1-thio-, 2,4,6-tribenzoate
CID 101058569
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Gal(a1-3)[Bz(-2)][Bz(-6)]Gal4Ac(b)-SEt
CID 10581836
[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10792766
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 12160140
Glucose-pentabenzoat
CID 14631832
(3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-thiopyran-2-one
CID 14803020
Mannose pentabenzoate
CID 21140663
(2R,3R,4S,5R)-2-((benzoyloxy)methyl)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran-3,4,5-triyltribenzoate
CID 156044942
(2,5-difluorophenyl)-[(2S,3S,4R,5R,6R)-3-hydroxy-2-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
CID 140692414

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 91418907) is [(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate is CCS[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@]1(OC(C)=O)C(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is XZOPHAQJVSBNPZ-PSXVVIATSA-N. The full InChI is InChI=1S/C38H40O7S/c1-3-46-37-38(45-28(2)39,35(40)32-22-14-7-15-23-32)36(43-26-31-20-12-6-13-21-31)34(42-25-30-18-10-5-11-19-30)33(44-37)27-41-24-29-16-8-4-9-17-29/h4-23,33-34,36-37H,3,24-27H2,1-2H3/t33-,34-,36+,37-,38+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 640.80 g/mol, XLogP of 7.04, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3-benzoyl-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 91418907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).