[(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate

C17H16O5 — CID 10870298

IUPAC[(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate
SMILESCOCO[C@@]12C#C/C=C\C#C[C@H](OC(C)=O)C(=CC(=O)C1)C2
InChIInChI=1S/C17H16O5/c1-13(18)22-16-7-5-3-4-6-8-17(21-12-20-2)10-14(16)9-15(19)11-17/h3-4,9,16H,10-12H2,1-2H3/b4-3-/t16-,17+/m0/s1
InChIKeyUYAYDFOCZSBNDH-OPCNFVSTSA-N
MW300.31 g/mol
LogP1.14
Rot. Bonds4

About [(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate

[(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate (PubChem CID 10870298) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is [(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate.

Molecular Properties

Compound Name[(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate
PubChem CID10870298
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name[(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate
SMILESCOCO[C@@]12C#C/C=C\C#C[C@H](OC(C)=O)C(=CC(=O)C1)C2
InChIInChI=1S/C17H16O5/c1-13(18)22-16-7-5-3-4-6-8-17(21-12-20-2)10-14(16)9-15(19)11-17/h3-4,9,16H,10-12H2,1-2H3/b4-3-/t16-,17+/m0/s1
InChIKeyUYAYDFOCZSBNDH-OPCNFVSTSA-N
XLogP1.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate 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

(2-methyl-4-oxocyclohex-2-en-1-yl) acetate
CID 10986648
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-(methoxymethoxy)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22812363
2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]acetic acid
CID 163027111
[(1R)-3-(methoxymethoxy)-5-oxocyclohex-3-en-1-yl]methyl acetate
CID 139655668
[(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate
CID 22812774
methyl (1R,5S)-5-acetyloxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 102385443
[(3S,4R,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate
CID 102353122
[(3S,4S,4aS)-6-oxospiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,2'-oxolane]-4-yl] acetate
CID 102353121
10-acetyl-9-methylspiro[4.5]dec-8-en-7-one
CID 68723788
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926

Frequently Asked Questions

What is the IUPAC name of [(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate?
The IUPAC name of [(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate (CID 10870298) is [(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate.
What is the SMILES notation for [(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate?
The canonical SMILES for [(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate is COCO[C@@]12C#C/C=C\C#C[C@H](OC(C)=O)C(=CC(=O)C1)C2.
What is the InChIKey of [(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate?
The InChIKey is UYAYDFOCZSBNDH-OPCNFVSTSA-N. The full InChI is InChI=1S/C17H16O5/c1-13(18)22-16-7-5-3-4-6-8-17(21-12-20-2)10-14(16)9-15(19)11-17/h3-4,9,16H,10-12H2,1-2H3/b4-3-/t16-,17+/m0/s1.
What are the key properties of [(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate?
[(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate has a molecular weight of 300.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5Z,9R)-9-(methoxymethoxy)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate is sourced from PubChem (CID 10870298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).