[(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate

C13H14O3 — CID 11378972

IUPAC[(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H14O3/c1-7(14)16-11-5-4-10(15)12-8-2-3-9(6-8)13(11)12/h2-5,8-9,11-13H,6H2,1H3/t8-,9+,11-,12+,13-/m1/s1
InChIKeySSRYLXPVNVTLKH-XUEURGHRSA-N
MW218.25 g/mol
LogP1.50
Rot. Bonds1

About [(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate

[(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate (PubChem CID 11378972) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is [(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
PubChem CID11378972
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name[(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H14O3/c1-7(14)16-11-5-4-10(15)12-8-2-3-9(6-8)13(11)12/h2-5,8-9,11-13H,6H2,1H3/t8-,9+,11-,12+,13-/m1/s1
InChIKeySSRYLXPVNVTLKH-XUEURGHRSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

MKN-003a
CID 11075054
(2S)-2-(6-methyl-7-oxooctyl)-2H-furan-5-one
CID 10799173
(4S,5S,8R,10E,13R)-8,11-dimethyl-5-prop-1-en-2-yl-14-oxatricyclo[11.2.1.04,8]hexadeca-1(16),10-dien-15-one
CID 15450497
(2'S,3aR,7R,7aS)-2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-7,1'-cyclopentane]-2-one
CID 10105350
Desoxygaliellalactone
CID 10374997
(1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one
CID 10376656
(2R)-2-[(1R,2S,5R)-2-acetyl-5-methylcyclopentyl]-3-propan-2-yl-2H-furan-5-one
CID 13855688
[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate
CID 14164888
(2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one
CID 25053250
9-Methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 85125809
(2S)-2-[(6S)-6-methyl-7-oxooctyl]-2H-furan-5-one
CID 92466464
(2'S,3aR,5S,7aR)-2',6-dimethyl-3-methylidenespiro[4,7a-dihydro-3aH-1-benzofuran-5,1'-cyclopentane]-2-one
CID 101285178

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
The IUPAC name of [(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate (CID 11378972) is [(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate.
What is the SMILES notation for [(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
The canonical SMILES for [(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate is CC(=O)O[C@@H]1C=CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of [(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
The InChIKey is SSRYLXPVNVTLKH-XUEURGHRSA-N. The full InChI is InChI=1S/C13H14O3/c1-7(14)16-11-5-4-10(15)12-8-2-3-9(6-8)13(11)12/h2-5,8-9,11-13H,6H2,1H3/t8-,9+,11-,12+,13-/m1/s1.
What are the key properties of [(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate?
[(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate has a molecular weight of 218.25 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate is sourced from PubChem (CID 11378972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).