(4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

C11H14O2 — CID 163038649

IUPAC(4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESC[C@@H]1C=C2C(=O)O[C@@H]3CC[C@H](C1)[C@@H]23
InChIInChI=1S/C11H14O2/c1-6-4-7-2-3-9-10(7)8(5-6)11(12)13-9/h5-7,9-10H,2-4H2,1H3/t6-,7+,9+,10-/m0/s1
InChIKeyBTDFZQUXKISOCL-WDQPUEAGSA-N
MW178.23 g/mol
LogP1.90
Rot. Bonds

About (4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

(4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (PubChem CID 163038649) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.

Molecular Properties

Compound Name(4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
PubChem CID163038649
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESC[C@@H]1C=C2C(=O)O[C@@H]3CC[C@H](C1)[C@@H]23
InChIInChI=1S/C11H14O2/c1-6-4-7-2-3-9-10(7)8(5-6)11(12)13-9/h5-7,9-10H,2-4H2,1H3/t6-,7+,9+,10-/m0/s1
InChIKeyBTDFZQUXKISOCL-WDQPUEAGSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one with MolForge

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Related Compounds

9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 85125809
3-ethyl-2-methoxypyridine;methanol;(4R,9S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 145196543
(3aR,4R,6aS)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 10534877
5-cyclopropyl-3-methyloxolan-2-one
CID 154096657
(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 22463400
(1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 148604993
[4-[6-(2-methylprop-2-enoyloxy)-2-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]cyclohexyl] 2-methylprop-2-enoate;dihydrate
CID 143916971
4-trimethylsilyltricyclo[5.2.1.02,6]dec-4-en-3-one
CID 72789804
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070
(4S,9R,11R)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 10130335

Frequently Asked Questions

What is the IUPAC name of (4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The IUPAC name of (4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (CID 163038649) is (4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.
What is the SMILES notation for (4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The canonical SMILES for (4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is C[C@@H]1C=C2C(=O)O[C@@H]3CC[C@H](C1)[C@@H]23.
What is the InChIKey of (4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The InChIKey is BTDFZQUXKISOCL-WDQPUEAGSA-N. The full InChI is InChI=1S/C11H14O2/c1-6-4-7-2-3-9-10(7)8(5-6)11(12)13-9/h5-7,9-10H,2-4H2,1H3/t6-,7+,9+,10-/m0/s1.
What are the key properties of (4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
(4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,9S,11S)-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is sourced from PubChem (CID 163038649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).