(1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one

C12H18O5 — CID 135009660

IUPAC(1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
SMILESCCO[C@@]12C[C@@H](OC1=O)[C@@H]1OC(C)(C)O[C@@H]1C2
InChIInChI=1S/C12H18O5/c1-4-14-12-5-7(15-10(12)13)9-8(6-12)16-11(2,3)17-9/h7-9H,4-6H2,1-3H3/t7-,8-,9+,12-/m1/s1
InChIKeyIXAAWYQXOUQNGF-KZFFXBSXSA-N
MW242.27 g/mol
LogP1.00
Rot. Bonds2

About (1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one

(1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one (PubChem CID 135009660) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one.

Molecular Properties

Compound Name(1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
PubChem CID135009660
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
SMILESCCO[C@@]12C[C@@H](OC1=O)[C@@H]1OC(C)(C)O[C@@H]1C2
InChIInChI=1S/C12H18O5/c1-4-14-12-5-7(15-10(12)13)9-8(6-12)16-11(2,3)17-9/h7-9H,4-6H2,1-3H3/t7-,8-,9+,12-/m1/s1
InChIKeyIXAAWYQXOUQNGF-KZFFXBSXSA-N
XLogP1.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one with MolForge

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Related Compounds

Quinic acid bisacetonide
CID 46230252
(1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-one
CID 10106341
(3aR,4R,7S,8aR)-Tetrahydro-7-hydroxy-2,2-dimethyl-4,7-methano-1,3-dioxolo[4,5-c]oxepin-6(4H)-one
CID 10176735
Tetrahydro-7-hydroxy-tetramethylspiro[1,3-benzodioxole-[1,3]dioxolan]-5'-one
CID 10588227
Hdeszaggyokpfh-kzffxbsxsa-
CID 21726204
Ethyl (3aR,5R,7R,7aS)-Hexahydro-5,7-dihydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylic Acid Ester
CID 10199085
(1R,2R,6R,8S)-8-hydroxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclopentane]-9-one
CID 10354255
(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
CID 10587168
Methyl (3ar,5r,7r,7as)-5,7-dihydroxy-2.2-dimethylhexahydro-1,3-benzodioxole-5-carboxylate
CID 11680350
[(1R,2R,6R,8S)-4,4-dimethyl-9-oxo-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-8-yl] 2-bromoacetate
CID 89180518
4,7-Methano-1,3-dioxolo(4,5-c)oxepin-6(4H)-one, tetrahydro-2,2-dimethyl-
CID 287228
(3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067835

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
The IUPAC name of (1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one (CID 135009660) is (1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one.
What is the SMILES notation for (1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
The canonical SMILES for (1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one is CCO[C@@]12C[C@@H](OC1=O)[C@@H]1OC(C)(C)O[C@@H]1C2.
What is the InChIKey of (1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
The InChIKey is IXAAWYQXOUQNGF-KZFFXBSXSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-14-12-5-7(15-10(12)13)9-8(6-12)16-11(2,3)17-9/h7-9H,4-6H2,1-3H3/t7-,8-,9+,12-/m1/s1.
What are the key properties of (1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one?
(1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one has a molecular weight of 242.27 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one is sourced from PubChem (CID 135009660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).