(3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione

C13H16O4 — CID 703375

IUPAC(3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)O[C@]1(C)OC(=O)C[C@H]21
InChIInChI=1S/C13H16O4/c1-12(2)5-8(14)11-7-4-10(15)17-13(7,3)16-9(11)6-12/h7H,4-6H2,1-3H3/t7-,13-/m1/s1
InChIKeyOHLRVNRTMOJUKQ-FUXBKTLASA-N
MW236.27 g/mol
LogP1.94
Rot. Bonds

About (3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione

(3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione (PubChem CID 703375) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione
PubChem CID703375
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)O[C@]1(C)OC(=O)C[C@H]21
InChIInChI=1S/C13H16O4/c1-12(2)5-8(14)11-7-4-10(15)17-13(7,3)16-9(11)6-12/h7H,4-6H2,1-3H3/t7-,13-/m1/s1
InChIKeyOHLRVNRTMOJUKQ-FUXBKTLASA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione with MolForge

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Related Compounds

3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione
CID 14471228
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
(1R,9S)-5,5-dimethyl-9-(propan-2-ylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
CID 7160133
4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione
CID 3804778
3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 102223154
(1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one
CID 102507597
2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2841038
4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione
CID 3627833
(1S,9S)-5,5-dimethyl-9-pyrrolidin-1-yl-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
CID 51006862
5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 625855
3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 171919273
9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 632712

Frequently Asked Questions

What is the IUPAC name of (3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione?
The IUPAC name of (3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione (CID 703375) is (3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione.
What is the SMILES notation for (3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione?
The canonical SMILES for (3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione is CC1(C)CC(=O)C2=C(C1)O[C@]1(C)OC(=O)C[C@H]21.
What is the InChIKey of (3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione?
The InChIKey is OHLRVNRTMOJUKQ-FUXBKTLASA-N. The full InChI is InChI=1S/C13H16O4/c1-12(2)5-8(14)11-7-4-10(15)17-13(7,3)16-9(11)6-12/h7H,4-6H2,1-3H3/t7-,13-/m1/s1.
What are the key properties of (3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione?
(3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione has a molecular weight of 236.27 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione is sourced from PubChem (CID 703375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).