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

C24H30O6S — CID 10575374

IUPAC[(2R,3S,4S,5S,6R)-2-ethylsulfanyl-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCCS[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H30O6S/c1-3-31-24-23(29-17(2)25)21(26)22(28-15-19-12-8-5-9-13-19)20(30-24)16-27-14-18-10-6-4-7-11-18/h4-13,20-24,26H,3,14-16H2,1-2H3/t20-,21+,22-,23+,24-/m1/s1
InChIKeyCGJMUOMKVIXCFF-QWQGWLCTSA-N
MW446.57 g/mol
LogP3.56
Rot. Bonds10

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

[(2R,3S,4S,5S,6R)-2-ethylsulfanyl-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 10575374) has the molecular formula C24H30O6S and a molecular weight of 446.57 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-2-ethylsulfanyl-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-2-ethylsulfanyl-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID10575374
Molecular FormulaC24H30O6S
Molecular Weight446.57 g/mol
Exact Mass446.18
IUPAC Name[(2R,3S,4S,5S,6R)-2-ethylsulfanyl-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCCS[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H30O6S/c1-3-31-24-23(29-17(2)25)21(26)22(28-15-19-12-8-5-9-13-19)20(30-24)16-27-14-18-10-6-4-7-11-18/h4-13,20-24,26H,3,14-16H2,1-2H3/t20-,21+,22-,23+,24-/m1/s1
InChIKeyCGJMUOMKVIXCFF-QWQGWLCTSA-N
XLogP3.56
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,4S,5S,6R)-2-ethylsulfanyl-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

5-Benzylsulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one
CID 54688983
4-Hydroxy-5-phenethylsulfanyl-2-phenyl-2,3-dihydropyran-6-one
CID 54688984
ethyl 8-hydroxy-3-methyl-1-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 44312785
5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one
CID 54687976
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
(2R,4R,5S,6R)-4-[bis(ethylsulfanyl)methyl]-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-5-ol
CID 25178781
Bis-[3-O-(4-methylbenzoyl)-beta-D-galactopyranosyl]sulfane
CID 25179327
Bis-(3-O-benzoyl-beta-D-galactopyranosyl)sulfane
CID 25179521
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
ethyl 6-(hydroxymethyl)-3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 44312718
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588353
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5R,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101442

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-2-ethylsulfanyl-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S,6R)-2-ethylsulfanyl-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 10575374) is [(2R,3S,4S,5S,6R)-2-ethylsulfanyl-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-2-ethylsulfanyl-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-2-ethylsulfanyl-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate is CCS[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5S,6R)-2-ethylsulfanyl-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is CGJMUOMKVIXCFF-QWQGWLCTSA-N. The full InChI is InChI=1S/C24H30O6S/c1-3-31-24-23(29-17(2)25)21(26)22(28-15-19-12-8-5-9-13-19)20(30-24)16-27-14-18-10-6-4-7-11-18/h4-13,20-24,26H,3,14-16H2,1-2H3/t20-,21+,22-,23+,24-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-2-ethylsulfanyl-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
[(2R,3S,4S,5S,6R)-2-ethylsulfanyl-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 446.57 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-2-ethylsulfanyl-4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 10575374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).