(1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one

C11H12O3 — CID 10726400

IUPAC(1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
SMILESC[C@]12CCC3=CC(=O)C=C[C@@]3(OC1)O2
InChIInChI=1S/C11H12O3/c1-10-4-2-8-6-9(12)3-5-11(8,14-10)13-7-10/h3,5-6H,2,4,7H2,1H3/t10-,11+/m0/s1
InChIKeySEVYBMHHJYHYBW-WDEREUQCSA-N
MW192.21 g/mol
LogP1.35
Rot. Bonds

About (1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one

(1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one (PubChem CID 10726400) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one.

Molecular Properties

Compound Name(1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
PubChem CID10726400
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
SMILESC[C@]12CCC3=CC(=O)C=C[C@@]3(OC1)O2
InChIInChI=1S/C11H12O3/c1-10-4-2-8-6-9(12)3-5-11(8,14-10)13-7-10/h3,5-6H,2,4,7H2,1H3/t10-,11+/m0/s1
InChIKeySEVYBMHHJYHYBW-WDEREUQCSA-N
XLogP1.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one with MolForge

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Related Compounds

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CID 66557190
(1R,9S)-9,11-dimethyl-10-oxa-12-azatricyclo[7.3.2.01,6]tetradeca-2,5,11-trien-4-one
CID 102029940
(3aR,10aS)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
CID 66557184
(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 15882108
4a-methyl-7,8-dihydronaphthalen-2-one
CID 20713787
(1R,5R,6S,7S,10R,14R)-5',5',6,14-tetramethylspiro[8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicosa-15,18-diene-7,2'-oxolane]-17-one
CID 163114442
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58483154
(8S,9S,10R,13R,14S,16S)-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57179209
(10R,13R)-10-hydroxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58916156
(4aR)-4a-methyl-5,6-di(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one
CID 59842309
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
The IUPAC name of (1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one (CID 10726400) is (1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one.
What is the SMILES notation for (1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
The canonical SMILES for (1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one is C[C@]12CCC3=CC(=O)C=C[C@@]3(OC1)O2.
What is the InChIKey of (1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
The InChIKey is SEVYBMHHJYHYBW-WDEREUQCSA-N. The full InChI is InChI=1S/C11H12O3/c1-10-4-2-8-6-9(12)3-5-11(8,14-10)13-7-10/h3,5-6H,2,4,7H2,1H3/t10-,11+/m0/s1.
What are the key properties of (1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
(1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one has a molecular weight of 192.21 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-9-methyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one is sourced from PubChem (CID 10726400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).