(3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione

C14H18O3 — CID 139095226

IUPAC(3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
SMILESC[C@@H]1CC(=O)C=C2CC[C@@H]3C(C)(C)OC(=O)[C@@]213
InChIInChI=1S/C14H18O3/c1-8-6-10(15)7-9-4-5-11-13(2,3)17-12(16)14(8,9)11/h7-8,11H,4-6H2,1-3H3/t8-,11-,14-/m1/s1
InChIKeyVIDMYIPOBRCSRI-XPLICSAQSA-N
MW234.29 g/mol
LogP2.25
Rot. Bonds

About (3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione

(3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione (PubChem CID 139095226) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione.

Molecular Properties

Compound Name(3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
PubChem CID139095226
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
SMILESC[C@@H]1CC(=O)C=C2CC[C@@H]3C(C)(C)OC(=O)[C@@]213
InChIInChI=1S/C14H18O3/c1-8-6-10(15)7-9-4-5-11-13(2,3)17-12(16)14(8,9)11/h7-8,11H,4-6H2,1-3H3/t8-,11-,14-/m1/s1
InChIKeyVIDMYIPOBRCSRI-XPLICSAQSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione with MolForge

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Related Compounds

(1S,4S,9Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
CID 21724970
(1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
CID 163012343
Ethyl 7-methyl-9-oxospiro[4.5]dec-7-ene-6-carboxylate
CID 68724534
tert-butyl 6-oxo-2,3,7,7a-tetrahydro-1H-indene-3a-carboxylate
CID 102319388
methyl (3aS,6aS)-6-methyl-2-oxo-6a-propan-2-yl-3,4-dihydro-1H-pentalene-3a-carboxylate
CID 134922518
(3aS,9R,9aS)-9-ethyl-3,3-dimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione
CID 139095225
8-Acetyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 59944131
8-Acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione
CID 91222167
(1S,6S)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione
CID 140813592
(1R,6R)-8-oxatricyclo[4.3.3.01,6]dodec-4-ene-7,11-dione
CID 140813595
1-(3-Methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177339244
1-(2-Methylprop-2-enoyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177339245

Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione?
The IUPAC name of (3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione (CID 139095226) is (3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione.
What is the SMILES notation for (3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione?
The canonical SMILES for (3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione is C[C@@H]1CC(=O)C=C2CC[C@@H]3C(C)(C)OC(=O)[C@@]213.
What is the InChIKey of (3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione?
The InChIKey is VIDMYIPOBRCSRI-XPLICSAQSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-6-10(15)7-9-4-5-11-13(2,3)17-12(16)14(8,9)11/h7-8,11H,4-6H2,1-3H3/t8-,11-,14-/m1/s1.
What are the key properties of (3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione?
(3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione has a molecular weight of 234.29 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9R,9aS)-3,3,9-trimethyl-4,5,8,9-tetrahydro-3aH-indeno[1,7a-c]furan-1,7-dione is sourced from PubChem (CID 139095226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).