[(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate

C12H18O5S2 — CID 10979699

IUPAC[(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H]2SCCS[C@@H]12
InChIInChI=1S/C12H18O5S2/c1-6-9(16-7(2)13)10(17-8(3)14)11-12(15-6)19-5-4-18-11/h6,9-12H,4-5H2,1-3H3/t6-,9-,10+,11-,12+/m0/s1
InChIKeyOCIJVPSYXWTQKR-JYKCKQTKSA-N
MW306.41 g/mol
LogP1.44
Rot. Bonds2

About [(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate

[(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate (PubChem CID 10979699) has the molecular formula C12H18O5S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is [(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate.

Molecular Properties

Compound Name[(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate
PubChem CID10979699
Molecular FormulaC12H18O5S2
Molecular Weight306.41 g/mol
Exact Mass306.06
IUPAC Name[(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H]2SCCS[C@@H]12
InChIInChI=1S/C12H18O5S2/c1-6-9(16-7(2)13)10(17-8(3)14)11-12(15-6)19-5-4-18-11/h6,9-12H,4-5H2,1-3H3/t6-,9-,10+,11-,12+/m0/s1
InChIKeyOCIJVPSYXWTQKR-JYKCKQTKSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
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 [(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate?
The IUPAC name of [(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate (CID 10979699) is [(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate.
What is the SMILES notation for [(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate?
The canonical SMILES for [(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@@H]2SCCS[C@@H]12.
What is the InChIKey of [(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate?
The InChIKey is OCIJVPSYXWTQKR-JYKCKQTKSA-N. The full InChI is InChI=1S/C12H18O5S2/c1-6-9(16-7(2)13)10(17-8(3)14)11-12(15-6)19-5-4-18-11/h6,9-12H,4-5H2,1-3H3/t6-,9-,10+,11-,12+/m0/s1.
What are the key properties of [(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate?
[(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate has a molecular weight of 306.41 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7S,8R,8aS)-8-acetyloxy-6-methyl-3,4a,6,7,8,8a-hexahydro-2H-[1,4]dithiino[2,3-b]pyran-7-yl] acetate is sourced from PubChem (CID 10979699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).