2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol

C24H28O3 — CID 162928511

IUPAC2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol
SMILESCC(C)=CCc1c(O)cc(C=Cc2ccccc2)c2c1OC(C)(C)C(O)C2
InChIInChI=1S/C24H28O3/c1-16(2)10-13-19-21(25)14-18(12-11-17-8-6-5-7-9-17)20-15-22(26)24(3,4)27-23(19)20/h5-12,14,22,25-26H,13,15H2,1-4H3
InChIKeyUAXXMVQLCVNGIS-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.15
Rot. Bonds4

About 2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol

2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol (PubChem CID 162928511) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol.

Molecular Properties

Compound Name2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol
PubChem CID162928511
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol
SMILESCC(C)=CCc1c(O)cc(C=Cc2ccccc2)c2c1OC(C)(C)C(O)C2
InChIInChI=1S/C24H28O3/c1-16(2)10-13-19-21(25)14-18(12-11-17-8-6-5-7-9-17)20-15-22(26)24(3,4)27-23(19)20/h5-12,14,22,25-26H,13,15H2,1-4H3
InChIKeyUAXXMVQLCVNGIS-UHFFFAOYSA-N
XLogP5.15
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol?
The IUPAC name of 2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol (CID 162928511) is 2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol.
What is the SMILES notation for 2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol?
The canonical SMILES for 2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol is CC(C)=CCc1c(O)cc(C=Cc2ccccc2)c2c1OC(C)(C)C(O)C2.
What is the InChIKey of 2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol?
The InChIKey is UAXXMVQLCVNGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3/c1-16(2)10-13-19-21(25)14-18(12-11-17-8-6-5-7-9-17)20-15-22(26)24(3,4)27-23(19)20/h5-12,14,22,25-26H,13,15H2,1-4H3.
What are the key properties of 2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol?
2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol has a molecular weight of 364.49 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-8-(3-methylbut-2-enyl)-5-(2-phenylethenyl)-3,4-dihydrochromene-3,7-diol is sourced from PubChem (CID 162928511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).