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

C9H12O5 — CID 25229481

IUPAC(3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@H]2[C@@H]([C@@H]3CO3)OC(=O)[C@H]2O1
InChIInChI=1S/C9H12O5/c1-9(2)13-6-5(4-3-11-4)12-8(10)7(6)14-9/h4-7H,3H2,1-2H3/t4-,5+,6-,7-/m0/s1
InChIKeyFCXFXNWMBURHLW-VZFHVOOUSA-N
MW200.19 g/mol
LogP-0.17
Rot. Bonds1

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

(3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 25229481) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID25229481
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@H]2[C@@H]([C@@H]3CO3)OC(=O)[C@H]2O1
InChIInChI=1S/C9H12O5/c1-9(2)13-6-5(4-3-11-4)12-8(10)7(6)14-9/h4-7H,3H2,1-2H3/t4-,5+,6-,7-/m0/s1
InChIKeyFCXFXNWMBURHLW-VZFHVOOUSA-N
XLogP-0.17
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one with MolForge

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Related Compounds

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Aceglatone
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(3S,3aR,6R,6aR)-6-(acetyloxy)-2,5-dioxo-hexahydrofuro[3,2-b]furan-3-yl acetate
CID 688576
(5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolane-2,3-dione
CID 54523248
2,3:5,6-Di-O-isopropylidene-L-gulonolactone
CID 568288
(6-Acetyloxy-2,5-dioxo-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-3-yl) acetate
CID 1980
Zegnzpmitnpdhg-qridjokksa-
CID 11087450
(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 21789934
(3aR,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 21588833
(3aR,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 135016864
2,3:5,6-Di-O-isopropylidene-D-mannono-1,4-lactone
CID 9943092
(3aR,6S,6aR)-6-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10560744

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 25229481) is (3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CC1(C)O[C@H]2[C@@H]([C@@H]3CO3)OC(=O)[C@H]2O1.
What is the InChIKey of (3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is FCXFXNWMBURHLW-VZFHVOOUSA-N. The full InChI is InChI=1S/C9H12O5/c1-9(2)13-6-5(4-3-11-4)12-8(10)7(6)14-9/h4-7H,3H2,1-2H3/t4-,5+,6-,7-/m0/s1.
What are the key properties of (3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 200.19 g/mol, XLogP of -0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 25229481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).