3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione

C15H16O3 — CID 162989569

IUPAC3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)C=CC3C(C)C(=O)OC3C12
InChIInChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h4-6,9-10,13-14H,1-3H3
InChIKeyZCQUVYYTTJUIOH-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.20
Rot. Bonds

About 3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione

3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione (PubChem CID 162989569) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione
PubChem CID162989569
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)C=CC3C(C)C(=O)OC3C12
InChIInChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h4-6,9-10,13-14H,1-3H3
InChIKeyZCQUVYYTTJUIOH-UHFFFAOYSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione?
The IUPAC name of 3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione (CID 162989569) is 3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for 3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for 3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione is CC1=CC(=O)C2=C(C)C=CC3C(C)C(=O)OC3C12.
What is the InChIKey of 3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione?
The InChIKey is ZCQUVYYTTJUIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h4-6,9-10,13-14H,1-3H3.
What are the key properties of 3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione?
3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione has a molecular weight of 244.29 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9-trimethyl-3,3a,9a,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 162989569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).