(1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one

C17H20O3 — CID 11043910

IUPAC(1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one
SMILESCc1ccc([C@@H]2O[C@@]34CCCC[C@]3(C)C(=O)[C@@H]2O4)cc1
InChIInChI=1S/C17H20O3/c1-11-5-7-12(8-6-11)13-14-15(18)16(2)9-3-4-10-17(16,19-13)20-14/h5-8,13-14H,3-4,9-10H2,1-2H3/t13-,14+,16+,17+/m0/s1
InChIKeyFCSHUSKZGKSJLU-XOSAIJSUSA-N
MW272.34 g/mol
LogP3.31
Rot. Bonds1

About (1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one

(1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one (PubChem CID 11043910) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one.

Molecular Properties

Compound Name(1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one
PubChem CID11043910
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one
SMILESCc1ccc([C@@H]2O[C@@]34CCCC[C@]3(C)C(=O)[C@@H]2O4)cc1
InChIInChI=1S/C17H20O3/c1-11-5-7-12(8-6-11)13-14-15(18)16(2)9-3-4-10-17(16,19-13)20-14/h5-8,13-14H,3-4,9-10H2,1-2H3/t13-,14+,16+,17+/m0/s1
InChIKeyFCSHUSKZGKSJLU-XOSAIJSUSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1'R,3E,4R,5'S,7'S)-3-benzylidene-5'-methylspiro[1,2-dihydronaphthalene-4,8'-9,10-dioxatricyclo[5.2.1.01,5]decane]-6'-one
CID 139090338
(1'S,3E,6'R,8'R)-3-[(4-fluorophenyl)methylidene]-6'-methylspiro[1,2-dihydronaphthalene-4,9'-10,11-dioxatricyclo[6.2.1.01,6]undecane]-7'-one
CID 102371187
(1R,5R,7R,8S)-5-methyl-8-phenyl-9,10-dioxatricyclo[5.2.1.01,5]decan-6-one
CID 10879349
(1R,6R,8R,9S)-6-methyl-9-[(E)-2-phenylethenyl]-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one
CID 11000576
(1S,6R,8R)-6-methyl-1',2',3',4'-tetraphenylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,5'-cyclopenta-1,3-diene]-7-one
CID 11049786
(1R,6R,9R,10S)-10-phenyl-11,12-dioxatricyclo[7.2.1.01,6]dodecan-8-one
CID 11097242
(1S,6R,8R)-6-methylspiro[10,11-dioxatricyclo[6.2.1.01,6]undecane-9,4'-naphthalene]-1',7-dione
CID 11289864
(1R,6R,8R,9S)-9-(4-methoxyphenyl)-6-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one
CID 11833065
2-Methoxy-1-[8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decan-8-yl]ethanone
CID 68231535
[(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate
CID 10543670
(4S,6S)-4-benzyl-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-5-one
CID 10593258
(1'S,3E,5'R,7'R)-3-benzylidene-5'-methylspiro[1,2-dihydronaphthalene-4,8'-9,10-dioxatricyclo[5.2.1.01,5]decane]-6'-one
CID 11164647

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one?
The IUPAC name of (1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one (CID 11043910) is (1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one.
What is the SMILES notation for (1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one?
The canonical SMILES for (1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one is Cc1ccc([C@@H]2O[C@@]34CCCC[C@]3(C)C(=O)[C@@H]2O4)cc1.
What is the InChIKey of (1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one?
The InChIKey is FCSHUSKZGKSJLU-XOSAIJSUSA-N. The full InChI is InChI=1S/C17H20O3/c1-11-5-7-12(8-6-11)13-14-15(18)16(2)9-3-4-10-17(16,19-13)20-14/h5-8,13-14H,3-4,9-10H2,1-2H3/t13-,14+,16+,17+/m0/s1.
What are the key properties of (1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one?
(1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one has a molecular weight of 272.34 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R,9S)-6-methyl-9-(4-methylphenyl)-10,11-dioxatricyclo[6.2.1.01,6]undecan-7-one is sourced from PubChem (CID 11043910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).