(3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C9H14O6S — CID 2783882

IUPAC(3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)OC2[C@H](O1)C(=O)O[C@@H]2CS(C)(=O)=O
InChIInChI=1S/C9H14O6S/c1-9(2)14-6-5(4-16(3,11)12)13-8(10)7(6)15-9/h5-7H,4H2,1-3H3/t5-,6?,7+/m1/s1
InChIKeySAOQBMNGFIMPRD-UYMSWOSGSA-N
MW250.27 g/mol
LogP-0.52
Rot. Bonds2

About (3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 2783882) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is (3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID2783882
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name(3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)OC2[C@H](O1)C(=O)O[C@@H]2CS(C)(=O)=O
InChIInChI=1S/C9H14O6S/c1-9(2)14-6-5(4-16(3,11)12)13-8(10)7(6)15-9/h5-7H,4H2,1-3H3/t5-,6?,7+/m1/s1
InChIKeySAOQBMNGFIMPRD-UYMSWOSGSA-N
XLogP-0.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 11230891
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2,2-trifluoroethanesulfonate
CID 11759421
[(3aS,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 10967435
(2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)methyl methanesulfonate
CID 14867219
[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 16037624
(3aR,6S,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 59949386
(3aR,6aS)-2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 91098234
[(6R)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 118215415
[(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
[(3aR,6R,6aS)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10467089
2,2-dimethyl-6-(sulfanylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 20623991
Methyl 2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168863

Frequently Asked Questions

What is the IUPAC name of (3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 2783882) is (3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CC1(C)OC2[C@H](O1)C(=O)O[C@@H]2CS(C)(=O)=O.
What is the InChIKey of (3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is SAOQBMNGFIMPRD-UYMSWOSGSA-N. The full InChI is InChI=1S/C9H14O6S/c1-9(2)14-6-5(4-16(3,11)12)13-8(10)7(6)15-9/h5-7H,4H2,1-3H3/t5-,6?,7+/m1/s1.
What are the key properties of (3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 250.27 g/mol, XLogP of -0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 2783882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).