[(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate

C10H14O5S — CID 10060466

IUPAC[(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1SC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H14O5S/c1-5(11)13-4-6-7-8(9(12)16-6)15-10(2,3)14-7/h6-8H,4H2,1-3H3/t6-,7+,8+/m0/s1
InChIKeyCBZPHPQCWDFKFW-XLPZGREQSA-N
MW246.28 g/mol
LogP0.71
Rot. Bonds2

About [(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate

[(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate (PubChem CID 10060466) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is [(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate
PubChem CID10060466
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name[(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1SC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C10H14O5S/c1-5(11)13-4-6-7-8(9(12)16-6)15-10(2,3)14-7/h6-8H,4H2,1-3H3/t6-,7+,8+/m0/s1
InChIKeyCBZPHPQCWDFKFW-XLPZGREQSA-N
XLogP0.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate with MolForge

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Related Compounds

Methyl (4s,5r)-2,2-dimethyl-5-((r)-thiiran-2-yl)-1,3-dioxolane-4-carboxylate
CID 129859762
Methyl 1,4-dioxa-7-thiaspiro [4,4]nonane-6-carboxylate
CID 17844953
2,2-Dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid
CID 18446734
Methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylate
CID 58840825
(3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 59949386
(3aS,4R,6aR)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid methyl ester
CID 69419189
(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid
CID 69419490
(3aS,4S,6aR)-2,2-dimethyltetrahydrothieno[3,4-d][1,3]dioxole-4-carboxylic acid methyl ester
CID 69420203
(3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 91098234
(3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one;methane
CID 160933404
(3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 2783882
methyl (4R,5S)-2,2-dimethyl-5-[(2S)-thiiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 10353331

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The IUPAC name of [(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate (CID 10060466) is [(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate.
What is the SMILES notation for [(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The canonical SMILES for [(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate is CC(=O)OC[C@@H]1SC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The InChIKey is CBZPHPQCWDFKFW-XLPZGREQSA-N. The full InChI is InChI=1S/C10H14O5S/c1-5(11)13-4-6-7-8(9(12)16-6)15-10(2,3)14-7/h6-8H,4H2,1-3H3/t6-,7+,8+/m0/s1.
What are the key properties of [(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate?
[(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate has a molecular weight of 246.28 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate is sourced from PubChem (CID 10060466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).