(3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate

C14H22O8S — CID 138577917

IUPAC(3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate
SMILESCCSC1OC(COC(C)=O)C(OC(C)=O)C(O)C1OC(C)=O
InChIInChI=1S/C14H22O8S/c1-5-23-14-13(21-9(4)17)11(18)12(20-8(3)16)10(22-14)6-19-7(2)15/h10-14,18H,5-6H2,1-4H3
InChIKeyRVCXXPSEXGAVID-UHFFFAOYSA-N
MW350.39 g/mol
LogP0.25
Rot. Bonds6

About (3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate

(3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate (PubChem CID 138577917) has the molecular formula C14H22O8S and a molecular weight of 350.39 g/mol. Its IUPAC name is (3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate
PubChem CID138577917
Molecular FormulaC14H22O8S
Molecular Weight350.39 g/mol
Exact Mass350.10
IUPAC Name(3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate
SMILESCCSC1OC(COC(C)=O)C(OC(C)=O)C(O)C1OC(C)=O
InChIInChI=1S/C14H22O8S/c1-5-23-14-13(21-9(4)17)11(18)12(20-8(3)16)10(22-14)6-19-7(2)15/h10-14,18H,5-6H2,1-4H3
InChIKeyRVCXXPSEXGAVID-UHFFFAOYSA-N
XLogP0.25
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 10572588
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 101019548
[(2S,3R,4S,5R,6S)-3,5-diacetyloxy-6-ethylsulfanyl-4-methoxyoxan-2-yl]methyl acetate
CID 22974878
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 70889340
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 102497317
[(4R,6S)-4-acetyloxy-6-ethylsulfanyl-3-methoxy-5-methyloxan-2-yl]methyl acetate
CID 70857238
[(3aS,4R,7R,7aS)-7-acetyloxy-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 101138668
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-propylsulfanyloxan-2-yl]methyl acetate
CID 14775957
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102323107
[(3R,6S)-3,4,5-triacetyloxy-6-(ethyldisulfanyl)oxan-2-yl]methyl acetate
CID 134975100
2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylacetic acid
CID 132577465

Frequently Asked Questions

What is the IUPAC name of (3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate?
The IUPAC name of (3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate (CID 138577917) is (3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate.
What is the SMILES notation for (3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate?
The canonical SMILES for (3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate is CCSC1OC(COC(C)=O)C(OC(C)=O)C(O)C1OC(C)=O.
What is the InChIKey of (3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate?
The InChIKey is RVCXXPSEXGAVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8S/c1-5-23-14-13(21-9(4)17)11(18)12(20-8(3)16)10(22-14)6-19-7(2)15/h10-14,18H,5-6H2,1-4H3.
What are the key properties of (3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate?
(3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate has a molecular weight of 350.39 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate is sourced from PubChem (CID 138577917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).