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

C13H16O4 — CID 7101428

IUPAC(3aR,8bS)-6,6,8b-trimethyl-1,3a,5,7-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)O[C@@H]1OC(=O)C[C@@]21C
InChIInChI=1S/C13H16O4/c1-12(2)4-7(14)10-8(5-12)16-11-13(10,3)6-9(15)17-11/h11H,4-6H2,1-3H3/t11-,13+/m1/s1
InChIKeyQPOSCSLQBMCJNX-YPMHNXCESA-N
MW236.27 g/mol
LogP1.94
Rot. Bonds

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

(3aR,8bS)-6,6,8b-trimethyl-1,3a,5,7-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione (PubChem CID 7101428) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3aR,8bS)-6,6,8b-trimethyl-1,3a,5,7-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3aR,8bS)-6,6,8b-trimethyl-1,3a,5,7-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione
PubChem CID7101428
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(3aR,8bS)-6,6,8b-trimethyl-1,3a,5,7-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)O[C@@H]1OC(=O)C[C@@]21C
InChIInChI=1S/C13H16O4/c1-12(2)4-7(14)10-8(5-12)16-11-13(10,3)6-9(15)17-11/h11H,4-6H2,1-3H3/t11-,13+/m1/s1
InChIKeyQPOSCSLQBMCJNX-YPMHNXCESA-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,8bS)-6,6,8b-trimethyl-1,3a,5,7-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione with MolForge

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Related Compounds

3a,6,6-trimethyl-3a,6,7,8a-tetrahydrofuro[2,3-b][1]benzofuran-2,4(3H,5H)-dione
CID 3541198
6,6-Dimethyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one
CID 13528642
2-Ethoxy-6,6-dimethyl-2,3,6,7-tetrahydro-1-benzofuran-4(5h)-one
CID 102239197
6,6,8a-trimethyl-3a,6,7,8a-tetrahydrofuro[2,3-b][1]benzofuran-2,4(3H,5H)-dione
CID 3837065
6,6,8a-Trimethyl-3a,6,7,8a-tetrahydrobenzo[b]furo[3,2-d]furan-2,4(3H,5H)-dione
CID 703374
ethyl 5,6',6'-trimethyl-4'-oxospiro[3H-furan-2,2'-5,7-dihydro-3H-1-benzofuran]-4-carboxylate
CID 15175274
(3aS,8bR)-3a,6,6-trimethyl-2,5,7,8b-tetrahydro-1H-furo[2,3-b][1]benzofuran-8-one
CID 24812581
(6,6-Dimethyl-4-oxo-2,3,5,7-tetrahydro-1-benzofuran-2-yl) acetate
CID 15500978
(4-oxo-6-propan-2-yl-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl) acetate
CID 142730225
(3aR,8bS)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione
CID 703372
(3aR,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione
CID 703375
(3aS,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione
CID 703376

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-6,6,8b-trimethyl-1,3a,5,7-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione?
The IUPAC name of (3aR,8bS)-6,6,8b-trimethyl-1,3a,5,7-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione (CID 7101428) is (3aR,8bS)-6,6,8b-trimethyl-1,3a,5,7-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione.
What is the SMILES notation for (3aR,8bS)-6,6,8b-trimethyl-1,3a,5,7-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione?
The canonical SMILES for (3aR,8bS)-6,6,8b-trimethyl-1,3a,5,7-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione is CC1(C)CC(=O)C2=C(C1)O[C@@H]1OC(=O)C[C@@]21C.
What is the InChIKey of (3aR,8bS)-6,6,8b-trimethyl-1,3a,5,7-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione?
The InChIKey is QPOSCSLQBMCJNX-YPMHNXCESA-N. The full InChI is InChI=1S/C13H16O4/c1-12(2)4-7(14)10-8(5-12)16-11-13(10,3)6-9(15)17-11/h11H,4-6H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of (3aR,8bS)-6,6,8b-trimethyl-1,3a,5,7-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione?
(3aR,8bS)-6,6,8b-trimethyl-1,3a,5,7-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,8bS)-6,6,8b-trimethyl-1,3a,5,7-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione is sourced from PubChem (CID 7101428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).