[(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate

C13H20O7S — CID 11162991

IUPAC[(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
SMILESCCS[C@]1(C)O[C@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C13H20O7S/c1-5-21-13(4)19-11-10(18-8(3)15)9(17-7(2)14)6-16-12(11)20-13/h9-12H,5-6H2,1-4H3/t9-,10+,11-,12-,13+/m1/s1
InChIKeyLATQCUPSRKOCMC-MLGHIDQZSA-N
MW320.36 g/mol
LogP1.05
Rot. Bonds4

About [(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate

[(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (PubChem CID 11162991) has the molecular formula C13H20O7S and a molecular weight of 320.36 g/mol. Its IUPAC name is [(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
PubChem CID11162991
Molecular FormulaC13H20O7S
Molecular Weight320.36 g/mol
Exact Mass320.09
IUPAC Name[(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
SMILESCCS[C@]1(C)O[C@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O1
InChIInChI=1S/C13H20O7S/c1-5-21-13(4)19-11-10(18-8(3)15)9(17-7(2)14)6-16-12(11)20-13/h9-12H,5-6H2,1-4H3/t9-,10+,11-,12-,13+/m1/s1
InChIKeyLATQCUPSRKOCMC-MLGHIDQZSA-N
XLogP1.05
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate with MolForge

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Related Compounds

1,2,3-Tri-o-acetyl-5-deoxy-5-methylthio-beta-d-ribofuranose
CID 69970118
[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 23266556
(7-acetyloxy-2-ethylsulfanyl-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate
CID 74039305
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetylsulfanylmethyl)-6-methoxyoxan-3-yl] acetate
CID 134878408
[(5R,6R,7S,7aR)-6,7-diacetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 134878552
[(4S,7S)-4-ethylsulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 135038516
[(3aR,6S,7S,7aR)-7-fluoro-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-thiopyrano[2,3-d][1,3]dioxol-6-yl] acetate
CID 101537233
Xylopyranoside, methyl 4-thio-, triacetate, alpha-d-
CID 540093
Methyl alpha-d-galactoside, 2,3-O-diacetyl-4,6-dithio-4,6-dideoxy-
CID 541060
[(2S,3R,4R,5S)-3-acetyloxy-5-acetylsulfanyl-2-methoxyoxan-4-yl] acetate
CID 10542680
[(2R,3R,4R,5S,6S)-3,5-diacetyloxy-4-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate
CID 10643355
[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-3-acetylsulfanyl-6-methoxyoxan-2-yl]methyl acetate
CID 10762194

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The IUPAC name of [(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (CID 11162991) is [(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.
What is the SMILES notation for [(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The canonical SMILES for [(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate is CCS[C@]1(C)O[C@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O1.
What is the InChIKey of [(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
The InChIKey is LATQCUPSRKOCMC-MLGHIDQZSA-N. The full InChI is InChI=1S/C13H20O7S/c1-5-21-13(4)19-11-10(18-8(3)15)9(17-7(2)14)6-16-12(11)20-13/h9-12H,5-6H2,1-4H3/t9-,10+,11-,12-,13+/m1/s1.
What are the key properties of [(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?
[(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate has a molecular weight of 320.36 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,6R,7S,7aR)-7-acetyloxy-2-ethylsulfanyl-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate is sourced from PubChem (CID 11162991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).