(1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione

C15H20O3 — CID 46886772

IUPAC(1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione
SMILESCC1=C2C(=O)C[C@H](C)[C@@H]2C[C@H]2[C@H](C)C(=O)O[C@@H]2C1
InChIInChI=1S/C15H20O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h7,9-11,13H,4-6H2,1-3H3/t7-,9-,10-,11-,13+/m0/s1
InChIKeyJNXOQTZXOHWPCJ-LFUTUZGBSA-N
MW248.32 g/mol
LogP2.50
Rot. Bonds

About (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione

(1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione (PubChem CID 46886772) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione.

Molecular Properties

Compound Name(1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione
PubChem CID46886772
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione
SMILESCC1=C2C(=O)C[C@H](C)[C@@H]2C[C@H]2[C@H](C)C(=O)O[C@@H]2C1
InChIInChI=1S/C15H20O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h7,9-11,13H,4-6H2,1-3H3/t7-,9-,10-,11-,13+/m0/s1
InChIKeyJNXOQTZXOHWPCJ-LFUTUZGBSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione?
The IUPAC name of (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione (CID 46886772) is (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione.
What is the SMILES notation for (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione?
The canonical SMILES for (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione is CC1=C2C(=O)C[C@H](C)[C@@H]2C[C@H]2[C@H](C)C(=O)O[C@@H]2C1.
What is the InChIKey of (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione?
The InChIKey is JNXOQTZXOHWPCJ-LFUTUZGBSA-N. The full InChI is InChI=1S/C15H20O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h7,9-11,13H,4-6H2,1-3H3/t7-,9-,10-,11-,13+/m0/s1.
What are the key properties of (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione?
(1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione has a molecular weight of 248.32 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione is sourced from PubChem (CID 46886772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).