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

C13H16O4 — CID 703376

IUPAC(3aS,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-UHLUBPPHSA-N
MW236.27 g/mol
LogP1.94
Rot. Bonds

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

(3aS,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione (PubChem CID 703376) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3aS,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3aS,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione
PubChem CID703376
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(3aS,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-UHLUBPPHSA-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 (3aS,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-3a,6,7,8a-tetrahydrofuro[2,3-b][1]benzofuran-2,4(3H,5H)-dione
CID 3541198
2,2,4,4,7,7,9,9-Octamethyl-5abeta-isopropyl-1,2,3,4,5a,7,8,9,10,10bbeta-decahydrobenzofuro[2,3-b]benzofuran-1,3,8,10-tetraone
CID 102521924
6,6-Dimethyl-1,2,3a,5,7,8b-hexahydrofuro[2,3-b][1]benzofuran-8-one
CID 13528642
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
(2,6,6-trimethyl-4-oxo-5,7-dihydro-3H-1-benzofuran-2-yl) acetate
CID 14085766
(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
6,6-dimethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-oxolane]-4-one
CID 4534941
(3aR,8bS)-6,6,8b-trimethyl-1,3a,5,7-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione
CID 7101428

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione?
The IUPAC name of (3aS,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione (CID 703376) is (3aS,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione.
What is the SMILES notation for (3aS,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione?
The canonical SMILES for (3aS,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 (3aS,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione?
The InChIKey is OHLRVNRTMOJUKQ-UHLUBPPHSA-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 (3aS,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione?
(3aS,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 (3aS,8bR)-3a,6,6-trimethyl-1,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-2,8-dione is sourced from PubChem (CID 703376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).