3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione

C24H30O5 — CID 71440528

IUPAC3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione
SMILESCCCCCCCCC(C)C(=O)C1=C2C3=COC(C)=CC3=CC(=O)C2(C)OC1=O
InChIInChI=1S/C24H30O5/c1-5-6-7-8-9-10-11-15(2)22(26)20-21-18-14-28-16(3)12-17(18)13-19(25)24(21,4)29-23(20)27/h12-15H,5-11H2,1-4H3
InChIKeyHEDXHFZUZSYLJP-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.88
Rot. Bonds9

About 3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione

3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione (PubChem CID 71440528) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione
PubChem CID71440528
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione
SMILESCCCCCCCCC(C)C(=O)C1=C2C3=COC(C)=CC3=CC(=O)C2(C)OC1=O
InChIInChI=1S/C24H30O5/c1-5-6-7-8-9-10-11-15(2)22(26)20-21-18-14-28-16(3)12-17(18)13-19(25)24(21,4)29-23(20)27/h12-15H,5-11H2,1-4H3
InChIKeyHEDXHFZUZSYLJP-UHFFFAOYSA-N
XLogP4.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione
CID 162858713
(6aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione
CID 100918665
(6aS)-5-chloro-6a-methyl-9-[(2R)-2-methylbutanoyl]-3-[(3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
CID 162869057
(7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one
CID 53355009
1-(2,6-dichlorophenyl)-2-methyldodecan-1-one
CID 67779214
2-methyl-1-naphthalen-1-yldecan-1-one
CID 90112033
(3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate
CID 6917394
2-aminoethylsulfonyl 2-methyldodecanoate
CID 175407846
3-methyloctadecan-2-one
CID 89177698
3-methylundecan-2-one
CID 12634600
3-methyltridecan-2-one
CID 58341645
heptane;2-methylheptadecanoic acid
CID 175511035

Frequently Asked Questions

What is the IUPAC name of 3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione?
The IUPAC name of 3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione (CID 71440528) is 3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for 3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione?
The canonical SMILES for 3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione is CCCCCCCCC(C)C(=O)C1=C2C3=COC(C)=CC3=CC(=O)C2(C)OC1=O.
What is the InChIKey of 3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione?
The InChIKey is HEDXHFZUZSYLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-5-6-7-8-9-10-11-15(2)22(26)20-21-18-14-28-16(3)12-17(18)13-19(25)24(21,4)29-23(20)27/h12-15H,5-11H2,1-4H3.
What are the key properties of 3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione?
3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione has a molecular weight of 398.50 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 71440528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).