[2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate

C15H22O8S — CID 6420469

IUPAC[2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C1OC2OC(C)(C)OC2C1SC(C)=O
InChIInChI=1S/C15H22O8S/c1-7(16)19-6-10(20-8(2)17)11-13(24-9(3)18)12-14(21-11)23-15(4,5)22-12/h10-14H,6H2,1-5H3
InChIKeyPOTGHZWJLMUJTQ-UHFFFAOYSA-N
MW362.40 g/mol
LogP1.01
Rot. Bonds5

About [2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate

[2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate (PubChem CID 6420469) has the molecular formula C15H22O8S and a molecular weight of 362.40 g/mol. Its IUPAC name is [2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate
PubChem CID6420469
Molecular FormulaC15H22O8S
Molecular Weight362.40 g/mol
Exact Mass362.10
IUPAC Name[2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C1OC2OC(C)(C)OC2C1SC(C)=O
InChIInChI=1S/C15H22O8S/c1-7(16)19-6-10(20-8(2)17)11-13(24-9(3)18)12-14(21-11)23-15(4,5)22-12/h10-14H,6H2,1-5H3
InChIKeyPOTGHZWJLMUJTQ-UHFFFAOYSA-N
XLogP1.01
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate with MolForge

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Related Compounds

[(2R)-2-[(3aR,5S,6S,6aS)-6-fluoro-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]-2-acetylsulfanylethyl] acetate
CID 91455715
[2,2-Dimethyl-5-(2-oxo-1,3-oxathiolan-5-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 302254
3-S-Acetyl-1,2:5,6-di-O-isopropylidene-3-thioalphad-allofuranose
CID 6420437
(3aS,4R,6aR)-4-((4R)-2,2-dimethyl[1,3]dioxolan-4-yl)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole
CID 10989032
(3aR,4S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 58747726
(3aR,4S,6aS)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 58747877
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]sulfanyl-methylsulfanylmethanone
CID 349857
1-O-(3-ethylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-galactopyranose
CID 23584226
[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 91377899
[(2R,3R,4S,5R,6S)-6-[(2S)-2-[(3aS,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]sulfanyl-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 91406985
S-[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ethanethioate
CID 101500787
1-O-(3-ethylthiopropyl)-2,3,4,6-tetra-O-acetyl-beta-d-glucopyranose
CID 129882009

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate?
The IUPAC name of [2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate (CID 6420469) is [2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate?
The canonical SMILES for [2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate is CC(=O)OCC(OC(C)=O)C1OC2OC(C)(C)OC2C1SC(C)=O.
What is the InChIKey of [2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate?
The InChIKey is POTGHZWJLMUJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O8S/c1-7(16)19-6-10(20-8(2)17)11-13(24-9(3)18)12-14(21-11)23-15(4,5)22-12/h10-14H,6H2,1-5H3.
What are the key properties of [2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate?
[2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate has a molecular weight of 362.40 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-(6-acetylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethyl] acetate is sourced from PubChem (CID 6420469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).