7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one

C15H12O5 — CID 141098740

IUPAC7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one
SMILESCc1cccc(O)c1-c1c(O)cc2c(C)c1OC(=O)O2
InChIInChI=1S/C15H12O5/c1-7-4-3-5-9(16)12(7)13-10(17)6-11-8(2)14(13)20-15(18)19-11/h3-6,16-17H,1-2H3
InChIKeyYXNPNVFNWKLQDO-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.27
Rot. Bonds1

About 7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one

7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one (PubChem CID 141098740) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is 7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one.

Molecular Properties

Compound Name7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one
PubChem CID141098740
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one
SMILESCc1cccc(O)c1-c1c(O)cc2c(C)c1OC(=O)O2
InChIInChI=1S/C15H12O5/c1-7-4-3-5-9(16)12(7)13-10(17)6-11-8(2)14(13)20-15(18)19-11/h3-6,16-17H,1-2H3
InChIKeyYXNPNVFNWKLQDO-UHFFFAOYSA-N
XLogP3.27
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;2-(2-hydroxy-6-methylphenyl)-3-methylphenol
CID 159777739
2-(2-hydroxy-6-methylphenyl)-3-methylphenol
CID 10198261
2-(2,6-dimethylphenyl)-5-methylbenzene-1,3-diol
CID 101299108
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
2-(6-hydroxy-2,3,4-trimethylphenyl)benzene-1,3-diol
CID 101299632
1,2,4,5-tetrakis(2,6-dimethylphenyl)-3,6-dimethylbenzene
CID 176589323
2-(2,6-dimethylphenyl)-6-methylphenol
CID 101298816
2-(2-hydroxy-6-methylphenyl)-4-methylbenzaldehyde
CID 139758030
3,8-dimethylazulen-4-ol
CID 11557365
2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
CID 87672998
3-(2-hydroxy-6-methylphenyl)-2,6-dimethylphenol
CID 101299280
3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one
CID 90322823

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one?
The IUPAC name of 7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one (CID 141098740) is 7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one.
What is the SMILES notation for 7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one?
The canonical SMILES for 7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one is Cc1cccc(O)c1-c1c(O)cc2c(C)c1OC(=O)O2.
What is the InChIKey of 7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one?
The InChIKey is YXNPNVFNWKLQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5/c1-7-4-3-5-9(16)12(7)13-10(17)6-11-8(2)14(13)20-15(18)19-11/h3-6,16-17H,1-2H3.
What are the key properties of 7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one?
7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one has a molecular weight of 272.26 g/mol, XLogP of 3.27, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-(2-hydroxy-6-methylphenyl)-9-methyl-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-3-one is sourced from PubChem (CID 141098740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).