[(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate

C10H16O4S — CID 51039895

IUPAC[(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)OC1S[C@@H](C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H16O4S/c1-5-7-8(14-10(3,4)13-7)9(15-5)12-6(2)11/h5,7-9H,1-4H3/t5-,7+,8+,9?/m0/s1
InChIKeyUESVUWICVWUONC-QDTXWCQISA-N
MW232.30 g/mol
LogP1.53
Rot. Bonds1

About [(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate

[(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate (PubChem CID 51039895) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is [(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate
PubChem CID51039895
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name[(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)OC1S[C@@H](C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H16O4S/c1-5-7-8(14-10(3,4)13-7)9(15-5)12-6(2)11/h5,7-9H,1-4H3/t5-,7+,8+,9?/m0/s1
InChIKeyUESVUWICVWUONC-QDTXWCQISA-N
XLogP1.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(Acetyloxy)-2-oxotetrahydrothieno(3,4-d)(1,3)dioxol-4-yl acetate
CID 327191
1,2,3-Tri-o-acetyl-5-deoxy-5-methylthio-beta-d-ribofuranose
CID 69970118
(2-Oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl) acetate
CID 327190
(R)-2-[(R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1,3-oxathiolan-5-one
CID 139076898
S-[[(3aR,5S,6R,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
CID 101850058
5,6-Di-O-acetyl-3-S-acetyl-1,2-O-isopropylidene-3-thioalphad-allofuranose
CID 6420469
[(2S,3S,4R,5S)-4-acetyloxy-5-(1,3-dithiolan-2-yl)-2-methyloxolan-3-yl] acetate
CID 11120340
S-[[(3aR,4R,6S,6aR)-4-methoxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl] ethanethioate
CID 21607883
Thieno[3,4-d]-1,3-dioxol-4-ol, tetrahydro-2,2-dimethyl-, 4-acetate, (3aR,6aS)-
CID 16735502
(3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 54158778
S-[(3R,3aR,6S,6aS)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] ethanethioate
CID 57983746
(3aS,4R)-4-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 58320978

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate?
The IUPAC name of [(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate (CID 51039895) is [(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate.
What is the SMILES notation for [(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate?
The canonical SMILES for [(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate is CC(=O)OC1S[C@@H](C)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate?
The InChIKey is UESVUWICVWUONC-QDTXWCQISA-N. The full InChI is InChI=1S/C10H16O4S/c1-5-7-8(14-10(3,4)13-7)9(15-5)12-6(2)11/h5,7-9H,1-4H3/t5-,7+,8+,9?/m0/s1.
What are the key properties of [(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate?
[(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate has a molecular weight of 232.30 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate is sourced from PubChem (CID 51039895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).