2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one

C18H20O4 — CID 118722266

IUPAC2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESCC1(C)C2CC=C(C3CC(=O)c4c(O)cc(O)cc4O3)C1C2
InChIInChI=1S/C18H20O4/c1-18(2)9-3-4-11(12(18)5-9)15-8-14(21)17-13(20)6-10(19)7-16(17)22-15/h4,6-7,9,12,15,19-20H,3,5,8H2,1-2H3
InChIKeyURBOYDCZBNMTQZ-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.42
Rot. Bonds1

About 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one

2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one (PubChem CID 118722266) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID118722266
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESCC1(C)C2CC=C(C3CC(=O)c4c(O)cc(O)cc4O3)C1C2
InChIInChI=1S/C18H20O4/c1-18(2)9-3-4-11(12(18)5-9)15-8-14(21)17-13(20)6-10(19)7-16(17)22-15/h4,6-7,9,12,15,19-20H,3,5,8H2,1-2H3
InChIKeyURBOYDCZBNMTQZ-UHFFFAOYSA-N
XLogP3.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.42
H-Bond Donors ≤ 52
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 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one (CID 118722266) is 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one is CC1(C)C2CC=C(C3CC(=O)c4c(O)cc(O)cc4O3)C1C2.
What is the InChIKey of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The InChIKey is URBOYDCZBNMTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-18(2)9-3-4-11(12(18)5-9)15-8-14(21)17-13(20)6-10(19)7-16(17)22-15/h4,6-7,9,12,15,19-20H,3,5,8H2,1-2H3.
What are the key properties of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one?
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 300.35 g/mol, XLogP of 3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 118722266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).