(3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one

C12H16O4 — CID 11053295

IUPAC(3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one
SMILESCC1(C)O[C@H]2[C@H]3OCC(=O)C3=CC[C@@]2(C)O1
InChIInChI=1S/C12H16O4/c1-11(2)15-10-9-7(8(13)6-14-9)4-5-12(10,3)16-11/h4,9-10H,5-6H2,1-3H3/t9-,10-,12+/m0/s1
InChIKeyPLPLMOWUCMPYNJ-JBLDHEPKSA-N
MW224.26 g/mol
LogP1.19
Rot. Bonds

About (3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one

(3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one (PubChem CID 11053295) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one.

Molecular Properties

Compound Name(3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one
PubChem CID11053295
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one
SMILESCC1(C)O[C@H]2[C@H]3OCC(=O)C3=CC[C@@]2(C)O1
InChIInChI=1S/C12H16O4/c1-11(2)15-10-9-7(8(13)6-14-9)4-5-12(10,3)16-11/h4,9-10H,5-6H2,1-3H3/t9-,10-,12+/m0/s1
InChIKeyPLPLMOWUCMPYNJ-JBLDHEPKSA-N
XLogP1.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one with MolForge

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Related Compounds

(1R,6S,11R)-11-(2-methoxypropan-2-yl)-4-prop-2-enyl-7,9,10-trioxatricyclo[4.3.3.01,6]dodec-4-en-3-one
CID 101635449
[(1R,2S,5R,6R,7S,9Z,11S)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (Z)-2-methylbut-2-enoate
CID 168280884
2-Butenoic acid, 2-methyl-, (3aS,7aS,10aS,11S,12aS)-3a,4,5,7a,9,10,10a,11,12,12a-decahydro-2,2,6,12a-tetramethyl-10-methylene-5,9-dioxofuro[2',3':7,8]cyclodeca[1,2-d]-1,3-dioxol-11-yl ester, (2Z)-
CID 176468525
[(11E)-4,6,6,11-tetramethyl-16-methylidene-10,15-dioxo-5,7,14-trioxatricyclo[11.3.0.04,8]hexadec-11-en-2-yl] (E)-2-methylbut-2-enoate
CID 54598638
methyl (3aR,4S,7aR)-4-acetyloxy-7-oxospiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 134865759
methyl (3aR,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
CID 10489418
methyl (3aR,7aR)-2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11021427
methyl 2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
CID 22081803
(3'R,5S)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione
CID 58017743
3-Methylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione
CID 58017810
(3'R,5R)-3,3'-dimethylspiro[7-oxabicyclo[4.1.0]hept-3-ene-5,5'-oxolane]-2,2'-dione
CID 58017814
methyl 2,2-diethyl-7-oxo-4,7a-dihydro-3aH-1,3-benzodioxole-5-carboxylate
CID 85369764

Frequently Asked Questions

What is the IUPAC name of (3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one?
The IUPAC name of (3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one (CID 11053295) is (3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one.
What is the SMILES notation for (3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one?
The canonical SMILES for (3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one is CC1(C)O[C@H]2[C@H]3OCC(=O)C3=CC[C@@]2(C)O1.
What is the InChIKey of (3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one?
The InChIKey is PLPLMOWUCMPYNJ-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H16O4/c1-11(2)15-10-9-7(8(13)6-14-9)4-5-12(10,3)16-11/h4,9-10H,5-6H2,1-3H3/t9-,10-,12+/m0/s1.
What are the key properties of (3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one?
(3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one has a molecular weight of 224.26 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS,8bS)-2,2,3a-trimethyl-8a,8b-dihydro-4H-furo[2,3-e][1,3]benzodioxol-6-one is sourced from PubChem (CID 11053295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).