O-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate

C11H18O7S2 — CID 88887614

IUPACO-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate
SMILESCOC(=O)OC[C@H]1O[C@@H](OC)C(OC)C1OC(=S)SC
InChIInChI=1S/C11H18O7S2/c1-13-8-7(18-11(19)20-4)6(17-9(8)14-2)5-16-10(12)15-3/h6-9H,5H2,1-4H3/t6-,7?,8?,9-/m1/s1
InChIKeyDFGYFRJSFBQQQI-MDVIFZSFSA-N
MW326.39 g/mol
LogP1.19
Rot. Bonds5

About O-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate

O-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate (PubChem CID 88887614) has the molecular formula C11H18O7S2 and a molecular weight of 326.39 g/mol. Its IUPAC name is O-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate
PubChem CID88887614
Molecular FormulaC11H18O7S2
Molecular Weight326.39 g/mol
Exact Mass326.05
IUPAC NameO-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate
SMILESCOC(=O)OC[C@H]1O[C@@H](OC)C(OC)C1OC(=S)SC
InChIInChI=1S/C11H18O7S2/c1-13-8-7(18-11(19)20-4)6(17-9(8)14-2)5-16-10(12)15-3/h6-9H,5H2,1-4H3/t6-,7?,8?,9-/m1/s1
InChIKeyDFGYFRJSFBQQQI-MDVIFZSFSA-N
XLogP1.19
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate
CID 162052417
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10055035
[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate
CID 6427397
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 1286720
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 7111644

Frequently Asked Questions

What is the IUPAC name of O-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate (CID 88887614) is O-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate is COC(=O)OC[C@H]1O[C@@H](OC)C(OC)C1OC(=S)SC.
What is the InChIKey of O-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate?
The InChIKey is DFGYFRJSFBQQQI-MDVIFZSFSA-N. The full InChI is InChI=1S/C11H18O7S2/c1-13-8-7(18-11(19)20-4)6(17-9(8)14-2)5-16-10(12)15-3/h6-9H,5H2,1-4H3/t6-,7?,8?,9-/m1/s1.
What are the key properties of O-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate?
O-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate has a molecular weight of 326.39 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2R,5R)-4,5-dimethoxy-2-(methoxycarbonyloxymethyl)oxolan-3-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 88887614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).