3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

C16H22O4 — CID 71331267

IUPAC3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(=O)C=C1O
InChIInChI=1S/C16H22O4/c1-10(2)5-6-12-13(17)9-14(18)16(20,15(12)19)8-7-11(3)4/h5,7,9,17,19-20H,6,8H2,1-4H3
InChIKeyOGDZLCNXLZYCOA-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.27
Rot. Bonds4

About 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (PubChem CID 71331267) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID71331267
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(=O)C=C1O
InChIInChI=1S/C16H22O4/c1-10(2)5-6-12-13(17)9-14(18)16(20,15(12)19)8-7-11(3)4/h5,7,9,17,19-20H,6,8H2,1-4H3
InChIKeyOGDZLCNXLZYCOA-UHFFFAOYSA-N
XLogP3.27
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (CID 71331267) is 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is CC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(=O)C=C1O.
What is the InChIKey of 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The InChIKey is OGDZLCNXLZYCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-10(2)5-6-12-13(17)9-14(18)16(20,15(12)19)8-7-11(3)4/h5,7,9,17,19-20H,6,8H2,1-4H3.
What are the key properties of 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one has a molecular weight of 278.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 71331267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).