[(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate

C12H18O5S2 — CID 11120340

IUPAC[(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](C2SCCS2)O[C@H]1C
InChIInChI=1S/C12H18O5S2/c1-6-9(16-7(2)13)10(17-8(3)14)11(15-6)12-18-4-5-19-12/h6,9-12H,4-5H2,1-3H3/t6-,9-,10+,11-/m0/s1
InChIKeyYFZFUZALDGQBIT-HTCUVTCBSA-N
MW306.41 g/mol
LogP1.44
Rot. Bonds3

About [(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate

[(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate (PubChem CID 11120340) has the molecular formula C12H18O5S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate
PubChem CID11120340
Molecular FormulaC12H18O5S2
Molecular Weight306.41 g/mol
Exact Mass306.06
IUPAC Name[(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](C2SCCS2)O[C@H]1C
InChIInChI=1S/C12H18O5S2/c1-6-9(16-7(2)13)10(17-8(3)14)11(15-6)12-18-4-5-19-12/h6,9-12H,4-5H2,1-3H3/t6-,9-,10+,11-/m0/s1
InChIKeyYFZFUZALDGQBIT-HTCUVTCBSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate with MolForge

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Related Compounds

Rhamnose, diethyl mercaptal, tetraacetate, L-
CID 307279
2,3,4-tri-O-acetyl-5-S-ethyl-5-thio-l-arabinose di-ethyl dithioacetal
CID 129653196
[(2S,3S,4R,5R)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate
CID 90470549
[(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate
CID 91751030
d-Arabinose, cyclic 1,2-ethanediyl mercaptal, tetraacetate
CID 542489
L-Galactose, 6-deoxy-, cyclic 1,2-ethanediyl mercaptal, tetraacetate
CID 569238
D-Arabino-Hexose, 2-deoxy-, cyclic 1,2-ethanediyl mercaptal, tetraacetate
CID 569270
[(2S,3S,4R,5R)-3,4,5-triacetyloxy-5-(1,3-dithiolan-2-yl)pentan-2-yl] acetate
CID 101754736
3-Acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane
CID 54005075
(6-Ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl) acetate
CID 71127591
[(2R,3S,4R,5S)-3,4-diacetyloxy-5-methylthiolan-2-yl]methyl acetate
CID 117789791
[(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate
CID 158055491

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate (CID 11120340) is [(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](C2SCCS2)O[C@H]1C.
What is the InChIKey of [(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate?
The InChIKey is YFZFUZALDGQBIT-HTCUVTCBSA-N. The full InChI is InChI=1S/C12H18O5S2/c1-6-9(16-7(2)13)10(17-8(3)14)11(15-6)12-18-4-5-19-12/h6,9-12H,4-5H2,1-3H3/t6-,9-,10+,11-/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate?
[(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate has a molecular weight of 306.41 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 11120340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).