(1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one

C13H14O4 — CID 15467580

IUPAC(1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one
SMILESCCO[C@]1(OC)C(=O)[C@@H]2O[C@H]1c1ccccc12
InChIInChI=1S/C13H14O4/c1-3-16-13(15-2)11(14)10-8-6-4-5-7-9(8)12(13)17-10/h4-7,10,12H,3H2,1-2H3/t10-,12+,13-/m1/s1
InChIKeyNGOJCDCWHNKLOY-KGYLQXTDSA-N
MW234.25 g/mol
LogP1.76
Rot. Bonds3

About (1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one

(1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one (PubChem CID 15467580) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one.

Molecular Properties

Compound Name(1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one
PubChem CID15467580
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one
SMILESCCO[C@]1(OC)C(=O)[C@@H]2O[C@H]1c1ccccc12
InChIInChI=1S/C13H14O4/c1-3-16-13(15-2)11(14)10-8-6-4-5-7-9(8)12(13)17-10/h4-7,10,12H,3H2,1-2H3/t10-,12+,13-/m1/s1
InChIKeyNGOJCDCWHNKLOY-KGYLQXTDSA-N
XLogP1.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,8R,9S,10S)-10-ethoxy-9,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-ol
CID 101064555
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 87081194
5-(2-ethoxyphenyl)-2,2-dimethyl-1,3-oxazolidine
CID 82286548
3-ethoxy-1,3-dihydroindol-2-one
CID 5206883
8-ethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 130030444
9-bromo-10,10-dimethoxy-9H-phenanthrene
CID 165347012
10-ethoxy-10H-anthracen-9-one
CID 163685880
(4R)-4-ethyl-4H-isochromene-1,3-dione
CID 98468505
6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one
CID 2948734
2-ethoxy-2-phenyl-1,3-dioxane-4,6-dione
CID 154445395
2-(2-ethoxyphenyl)-1-methylcyclopropane-1-carboxylic acid
CID 82114339

Frequently Asked Questions

What is the IUPAC name of (1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one?
The IUPAC name of (1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one (CID 15467580) is (1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one.
What is the SMILES notation for (1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one?
The canonical SMILES for (1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one is CCO[C@]1(OC)C(=O)[C@@H]2O[C@H]1c1ccccc12.
What is the InChIKey of (1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one?
The InChIKey is NGOJCDCWHNKLOY-KGYLQXTDSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-16-13(15-2)11(14)10-8-6-4-5-7-9(8)12(13)17-10/h4-7,10,12H,3H2,1-2H3/t10-,12+,13-/m1/s1.
What are the key properties of (1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one?
(1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one has a molecular weight of 234.25 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,10S)-10-ethoxy-10-methoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-one is sourced from PubChem (CID 15467580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).