3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one

C61H88O8 — CID 23308253

IUPAC3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one
SMILESC/C1=C2\CCC2=CC/C(C)=C/CC1.C=C(CC(C)C)C1=C(O)C(CC=C(C)C)=C(O)C(O)(CC=C(C)C)C1=O.CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C26H38O4.C22H32O4.C13H18/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6;1-13(2)8-9-17-19(23)18(16(7)12-15(5)6)21(25)22(26,20(17)24)11-10-14(3)4;1-10-4-3-5-11(2)13-9-8-12(13)7-6-10/h9,11-12,19,28-29H,10,13-15H2,1-8H3;8,10,15,23-24,26H,7,9,11-12H2,1-6H3;4,7H,3,5-6,8-9H2,1-2H3/b;;10-4+,12-7?,13-11-
InChIKeyWOFBPYVSLWNDPQ-VRBGHCLGSA-N
MW949.37 g/mol
LogP16.26
Rot. Bonds16

About 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one

3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one (PubChem CID 23308253) has the molecular formula C61H88O8 and a molecular weight of 949.37 g/mol. Its IUPAC name is 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one
PubChem CID23308253
Molecular FormulaC61H88O8
Molecular Weight949.37 g/mol
Exact Mass948.65
IUPAC Name3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one
SMILESC/C1=C2\CCC2=CC/C(C)=C/CC1.C=C(CC(C)C)C1=C(O)C(CC=C(C)C)=C(O)C(O)(CC=C(C)C)C1=O.CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C26H38O4.C22H32O4.C13H18/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6;1-13(2)8-9-17-19(23)18(16(7)12-15(5)6)21(25)22(26,20(17)24)11-10-14(3)4;1-10-4-3-5-11(2)13-9-8-12(13)7-6-10/h9,11-12,19,28-29H,10,13-15H2,1-8H3;8,10,15,23-24,26H,7,9,11-12H2,1-6H3;4,7H,3,5-6,8-9H2,1-2H3/b;;10-4+,12-7?,13-11-
InChIKeyWOFBPYVSLWNDPQ-VRBGHCLGSA-N
XLogP16.26
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.37
LogP ≤ 516.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one (CID 23308253) is 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one is C/C1=C2\CCC2=CC/C(C)=C/CC1.C=C(CC(C)C)C1=C(O)C(CC=C(C)C)=C(O)C(O)(CC=C(C)C)C1=O.CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O.
What is the InChIKey of 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one?
The InChIKey is WOFBPYVSLWNDPQ-VRBGHCLGSA-N. The full InChI is InChI=1S/C26H38O4.C22H32O4.C13H18/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6;1-13(2)8-9-17-19(23)18(16(7)12-15(5)6)21(25)22(26,20(17)24)11-10-14(3)4;1-10-4-3-5-11(2)13-9-8-12(13)7-6-10/h9,11-12,19,28-29H,10,13-15H2,1-8H3;8,10,15,23-24,26H,7,9,11-12H2,1-6H3;4,7H,3,5-6,8-9H2,1-2H3/b;;10-4+,12-7?,13-11-.
What are the key properties of 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one?
3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one has a molecular weight of 949.37 g/mol, XLogP of 16.26, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 23308253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).