1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone

C15H14O4 — CID 75411935

IUPAC1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone
SMILESCC(=O)c1c(O)cc2cccc3c2c1CC(C)(O)O3
InChIInChI=1S/C15H14O4/c1-8(16)13-10-7-15(2,18)19-12-5-3-4-9(14(10)12)6-11(13)17/h3-6,17-18H,7H2,1-2H3
InChIKeyJRWJBFDOAUKNJA-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.39
Rot. Bonds1

About 1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone

1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone (PubChem CID 75411935) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone.

Molecular Properties

Compound Name1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone
PubChem CID75411935
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone
SMILESCC(=O)c1c(O)cc2cccc3c2c1CC(C)(O)O3
InChIInChI=1S/C15H14O4/c1-8(16)13-10-7-15(2,18)19-12-5-3-4-9(14(10)12)6-11(13)17/h3-6,17-18H,7H2,1-2H3
InChIKeyJRWJBFDOAUKNJA-UHFFFAOYSA-N
XLogP2.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone?
The IUPAC name of 1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone (CID 75411935) is 1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone.
What is the SMILES notation for 1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone?
The canonical SMILES for 1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone is CC(=O)c1c(O)cc2cccc3c2c1CC(C)(O)O3.
What is the InChIKey of 1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone?
The InChIKey is JRWJBFDOAUKNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-8(16)13-10-7-15(2,18)19-12-5-3-4-9(14(10)12)6-11(13)17/h3-6,17-18H,7H2,1-2H3.
What are the key properties of 1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone?
1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone has a molecular weight of 258.27 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone is sourced from PubChem (CID 75411935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).