1-[(3R)-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 97423521

IUPAC1-[(3R)-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)cc2cccc3c2c1C[C@](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/t15-/m1/s1
InChIKeyJRWJBFDOAUKNJA-OAHLLOKOSA-N
MW258.27 g/mol
LogP2.39
Rot. Bonds1

About 1-[(3R)-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-[(3R)-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 97423521) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-[(3R)-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-[(3R)-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 CID97423521
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name1-[(3R)-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)cc2cccc3c2c1C[C@](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/t15-/m1/s1
InChIKeyJRWJBFDOAUKNJA-OAHLLOKOSA-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

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

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Related Compounds

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
1-(1-hydroxyanthracen-9-yl)ethanone
CID 21140475
3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one
CID 135563709
2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one
CID 162965106
(4Z)-4-hydroxyimino-2-methyl-3H-chromen-2-ol
CID 135249307
1-(2-bromo-6-hydroxyphenyl)ethanone
CID 53407096
2,3,8-trihydroxynaphthalene-1-carboxamide
CID 121226651
1-(7-hydroxy-2,2,5-trimethylchromen-6-yl)ethanone
CID 13462851
1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
CID 121003381
2,2-dimethyl-3H-1-benzofuran-4-carboxamide
CID 86668248
pyrene-4,9-diol
CID 15270756
1-[1-hydroxy-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]naphthalen-2-yl]ethanone
CID 46850645

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-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-[(3R)-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 97423521) is 1-[(3R)-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-[(3R)-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-[(3R)-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)cc2cccc3c2c1C[C@](C)(O)O3.
What is the InChIKey of 1-[(3R)-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-OAHLLOKOSA-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/t15-/m1/s1.
What are the key properties of 1-[(3R)-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-[(3R)-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-[(3R)-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 97423521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).