3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione

C15H20O3 — CID 5251864

IUPAC3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
SMILESCC1=CCC2C(C)C(=O)OC2C2C(C)C(=O)CC12
InChIInChI=1S/C15H20O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h4,8-11,13-14H,5-6H2,1-3H3
InChIKeyPSZWLNHNIMHQNE-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds

About 3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione

3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione (PubChem CID 5251864) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
PubChem CID5251864
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
SMILESCC1=CCC2C(C)C(=O)OC2C2C(C)C(=O)CC12
InChIInChI=1S/C15H20O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h4,8-11,13-14H,5-6H2,1-3H3
InChIKeyPSZWLNHNIMHQNE-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 162872678
(3S,3aS,5R,6aR,9S,9aR,9bS)-5-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 14285660
(3aR,9R,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 5317846
5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione
CID 163038259
(1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione
CID 163038260
(3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
CID 25178789
6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 72796568
10,11-dihydroxy-6-(hydroxymethyl)-3-methyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162933959
(3R,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918302
(3S,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918301
3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
CID 14355827
(3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
CID 101100069

Frequently Asked Questions

What is the IUPAC name of 3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The IUPAC name of 3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione (CID 5251864) is 3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for 3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for 3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione is CC1=CCC2C(C)C(=O)OC2C2C(C)C(=O)CC12.
What is the InChIKey of 3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The InChIKey is PSZWLNHNIMHQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h4,8-11,13-14H,5-6H2,1-3H3.
What are the key properties of 3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione has a molecular weight of 248.32 g/mol, XLogP of 2.36, 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,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 5251864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).