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

C24H30O5 — CID 102115575

IUPAC(6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione
SMILESCCCCCCCCCCC(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O
InChIInChI=1S/C24H30O5/c1-4-5-6-7-8-9-10-11-12-19(25)21-22-18-15-28-16(2)13-17(18)14-20(26)24(22,3)29-23(21)27/h13-15H,4-12H2,1-3H3/t24-/m0/s1
InChIKeyFKBCHWDBWGUJBS-DEOSSOPVSA-N
MW398.50 g/mol
LogP5.03
Rot. Bonds10

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

(6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione (PubChem CID 102115575) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione
PubChem CID102115575
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name(6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione
SMILESCCCCCCCCCCC(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O
InChIInChI=1S/C24H30O5/c1-4-5-6-7-8-9-10-11-12-19(25)21-22-18-15-28-16(2)13-17(18)14-20(26)24(22,3)29-23(21)27/h13-15H,4-12H2,1-3H3/t24-/m0/s1
InChIKeyFKBCHWDBWGUJBS-DEOSSOPVSA-N
XLogP5.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.03
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

3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione
CID 71440528
(6aR)-3-(2-hydroxy-6-methylphenyl)-6a-methyl-9-[(2R)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione
CID 162858713
(6aR)-3-[(4S)-4-hydroxy-2-methyl-6-oxocyclohexen-1-yl]-6a-methyl-9-[(2S)-2-methyloctanoyl]furo[2,3-h]isochromene-6,8-dione
CID 73212561
(3,7-dimethyl-6,8-dioxoisochromen-7-yl) (9E,12E)-octadeca-9,12-dienoate
CID 163184243
(6aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione
CID 100918665
(9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one
CID 162879048
1-(3-methylfuran-2-yl)decan-1-one
CID 104799396
(3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) 2,2,2-trifluoroacetate
CID 6917394
(6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(Z)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
CID 162955565
3,5-dihydroxy-6,6-dimethyl-4-pentanoylcyclohexa-2,4-dien-1-one
CID 614022
(6aR,9S,9aS)-3,6a-dimethyl-9-(2-methylbutanoyl)-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
CID 101324908
(6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(Z)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
CID 162992392

Frequently Asked Questions

What is the IUPAC name of (6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione (CID 102115575) is (6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione is CCCCCCCCCCC(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O.
What is the InChIKey of (6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione?
The InChIKey is FKBCHWDBWGUJBS-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H30O5/c1-4-5-6-7-8-9-10-11-12-19(25)21-22-18-15-28-16(2)13-17(18)14-20(26)24(22,3)29-23(21)27/h13-15H,4-12H2,1-3H3/t24-/m0/s1.
What are the key properties of (6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione?
(6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione has a molecular weight of 398.50 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 102115575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).