4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione

C28H34O8 — CID 90797944

IUPAC4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione
SMILESCC(C)C(=O)c1c(O)c(CC2C(=O)C(C(=O)C(C)C)C(=O)C(C)(C)C2=O)c(O)c2c1OC(C)(C)C=C2
InChIInChI=1S/C28H34O8/c1-12(2)19(29)17-22(32)15(21(31)14-9-10-27(5,6)36-24(14)17)11-16-23(33)18(20(30)13(3)4)26(35)28(7,8)25(16)34/h9-10,12-13,16,18,31-32H,11H2,1-8H3
InChIKeyYSDADENHERFOBM-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.87
Rot. Bonds6

About 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione

4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione (PubChem CID 90797944) has the molecular formula C28H34O8 and a molecular weight of 498.57 g/mol. Its IUPAC name is 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione
PubChem CID90797944
Molecular FormulaC28H34O8
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione
SMILESCC(C)C(=O)c1c(O)c(CC2C(=O)C(C(=O)C(C)C)C(=O)C(C)(C)C2=O)c(O)c2c1OC(C)(C)C=C2
InChIInChI=1S/C28H34O8/c1-12(2)19(29)17-22(32)15(21(31)14-9-10-27(5,6)36-24(14)17)11-16-23(33)18(20(30)13(3)4)26(35)28(7,8)25(16)34/h9-10,12-13,16,18,31-32H,11H2,1-8H3
InChIKeyYSDADENHERFOBM-UHFFFAOYSA-N
XLogP3.87
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione?
The IUPAC name of 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione (CID 90797944) is 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione.
What is the SMILES notation for 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione?
The canonical SMILES for 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione is CC(C)C(=O)c1c(O)c(CC2C(=O)C(C(=O)C(C)C)C(=O)C(C)(C)C2=O)c(O)c2c1OC(C)(C)C=C2.
What is the InChIKey of 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione?
The InChIKey is YSDADENHERFOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O8/c1-12(2)19(29)17-22(32)15(21(31)14-9-10-27(5,6)36-24(14)17)11-16-23(33)18(20(30)13(3)4)26(35)28(7,8)25(16)34/h9-10,12-13,16,18,31-32H,11H2,1-8H3.
What are the key properties of 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione?
4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione has a molecular weight of 498.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-2,2-dimethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione is sourced from PubChem (CID 90797944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).