(1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione

C15H16O3 — CID 11896610

IUPAC(1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione
SMILESCC1=CC(=O)C2=C(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3C=C12
InChIInChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,9,11,13H,5H2,1-3H3/t9-,11-,13+/m1/s1
InChIKeyFRBORWNVTCITAQ-XWIASGKRSA-N
MW244.29 g/mol
LogP2.34
Rot. Bonds

About (1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione

(1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione (PubChem CID 11896610) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione.

Molecular Properties

Compound Name(1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione
PubChem CID11896610
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione
SMILESCC1=CC(=O)C2=C(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3C=C12
InChIInChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,9,11,13H,5H2,1-3H3/t9-,11-,13+/m1/s1
InChIKeyFRBORWNVTCITAQ-XWIASGKRSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione?
The IUPAC name of (1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione (CID 11896610) is (1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione.
What is the SMILES notation for (1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione?
The canonical SMILES for (1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione is CC1=CC(=O)C2=C(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3C=C12.
What is the InChIKey of (1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione?
The InChIKey is FRBORWNVTCITAQ-XWIASGKRSA-N. The full InChI is InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,9,11,13H,5H2,1-3H3/t9-,11-,13+/m1/s1.
What are the key properties of (1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione?
(1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione has a molecular weight of 244.29 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione is sourced from PubChem (CID 11896610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).