(3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate

C15H22O8S2 — CID 73118580

IUPAC(3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate
SMILESCCOC(=S)SC1CC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C15H22O8S2/c1-5-19-15(24)25-13-6-11(21-9(3)17)14(22-10(4)18)12(23-13)7-20-8(2)16/h11-14H,5-7H2,1-4H3
InChIKeyBZZXKCLQADLILM-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.58
Rot. Bonds6

About (3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate

(3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate (PubChem CID 73118580) has the molecular formula C15H22O8S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is (3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate
PubChem CID73118580
Molecular FormulaC15H22O8S2
Molecular Weight394.47 g/mol
Exact Mass394.08
IUPAC Name(3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate
SMILESCCOC(=S)SC1CC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C15H22O8S2/c1-5-19-15(24)25-13-6-11(21-9(3)17)14(22-10(4)18)12(23-13)7-20-8(2)16/h11-14H,5-7H2,1-4H3
InChIKeyBZZXKCLQADLILM-UHFFFAOYSA-N
XLogP1.58
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-Thio-alpha-D-glucopyranose pentaacetate
CID 259717
2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl Ethylxanthate
CID 5481351
Ethyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10960161
alpha-D-Glucopyranose, 1-thio-, 1,2,3,4,6-pentaacetate
CID 101166
Ethyl 2,3,4,6-tetra-O-acetyl-a-D-thioglucopyranoside
CID 14078058
(3,4,5-Triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate
CID 248661
1-Thio-beta-D-glucose pentaacetate
CID 112967
Methyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranoside
CID 11164827
Methyl 2,3,4,6-tetra-O-acetyl-b-D-thiogalactopyranoside
CID 4601087
Ethyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10572588
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-thiocyanatooxan-2-yl]methyl acetate
CID 11111900
(3,4,5-Triacetyloxy-6-ethylsulfanyl-oxan-2-yl)methyl ethanoate
CID 239090

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate?
The IUPAC name of (3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate (CID 73118580) is (3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate?
The canonical SMILES for (3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate is CCOC(=S)SC1CC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)O1.
What is the InChIKey of (3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate?
The InChIKey is BZZXKCLQADLILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O8S2/c1-5-19-15(24)25-13-6-11(21-9(3)17)14(22-10(4)18)12(23-13)7-20-8(2)16/h11-14H,5-7H2,1-4H3.
What are the key properties of (3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate?
(3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate has a molecular weight of 394.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate is sourced from PubChem (CID 73118580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).