7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione

C26H38O3 — CID 90871489

IUPAC7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)OC2=CC(C)(C)CCC2(CC=C(C)C)C1=O
InChIInChI=1S/C26H38O3/c1-18(2)9-12-25-16-15-24(7,8)17-21(25)29-23(28)26(22(25)27,13-10-19(3)4)14-11-20(5)6/h9-11,17H,12-16H2,1-8H3
InChIKeyJUNDTCVCHOIWLW-UHFFFAOYSA-N
MW398.59 g/mol
LogP6.86
Rot. Bonds6

About 7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione

7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione (PubChem CID 90871489) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is 7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione.

Molecular Properties

Compound Name7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione
PubChem CID90871489
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)OC2=CC(C)(C)CCC2(CC=C(C)C)C1=O
InChIInChI=1S/C26H38O3/c1-18(2)9-12-25-16-15-24(7,8)17-21(25)29-23(28)26(22(25)27,13-10-19(3)4)14-11-20(5)6/h9-11,17H,12-16H2,1-8H3
InChIKeyJUNDTCVCHOIWLW-UHFFFAOYSA-N
XLogP6.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione with MolForge

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Related Compounds

(6R,11S)-3-methoxy-2,4,4-trimethyl-8-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145977592
(6S,11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145966067
(11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 163081537
(4aR,5R)-3,4a,6,8-tetramethyl-5-[(E)-5-methylhex-2-en-2-yl]-5H-chromene-2,4-dione
CID 11151240
7,7-Dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-4a,5,6,7-tetrahydro-2H-chromene-2,4(3H)-dione
CID 139077011
(3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-cyclodec-5-ene]-1'-one
CID 146018137
Non-prenyl chromone
CID 169448216
4a,7,7-Trimethyl-3,4,4a,5,6,7-hexahydro-2h-chromen-2-one
CID 289612
(4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7-tetrahydrochromen-2-one
CID 101122180
Cyclohexen-1-yl 4,4,6,6-tetramethyl-3,5-dioxononanoate
CID 69653877
Cyclohexen-1-yl 5,5-dimethyl-3-oxononanoate
CID 69653947
Cyclohexen-1-yl 5,5-dimethyl-3-oxooctanoate
CID 69653996

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione?
The IUPAC name of 7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione (CID 90871489) is 7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione.
What is the SMILES notation for 7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione?
The canonical SMILES for 7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione is CC(C)=CCC1(CC=C(C)C)C(=O)OC2=CC(C)(C)CCC2(CC=C(C)C)C1=O.
What is the InChIKey of 7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione?
The InChIKey is JUNDTCVCHOIWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O3/c1-18(2)9-12-25-16-15-24(7,8)17-21(25)29-23(28)26(22(25)27,13-10-19(3)4)14-11-20(5)6/h9-11,17H,12-16H2,1-8H3.
What are the key properties of 7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione?
7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione has a molecular weight of 398.59 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione is sourced from PubChem (CID 90871489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).