ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate

C14H22O6 — CID 91522116

IUPACethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCCOC(=O)C1[C@@H]2[C@@H](OC)[C@@H]3OC(C)(C)OC[C@H]3O[C@H]12
InChIInChI=1S/C14H22O6/c1-5-17-13(15)9-8-11(9)19-7-6-18-14(2,3)20-10(7)12(8)16-4/h7-12H,5-6H2,1-4H3/t7-,8+,9?,10-,11+,12-/m1/s1
InChIKeyFBZXPXGMXHZTFV-JVDGOQQKSA-N
MW286.32 g/mol
LogP0.73
Rot. Bonds3

About ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate

ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate (PubChem CID 91522116) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
PubChem CID91522116
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Nameethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCCOC(=O)C1[C@@H]2[C@@H](OC)[C@@H]3OC(C)(C)OC[C@H]3O[C@H]12
InChIInChI=1S/C14H22O6/c1-5-17-13(15)9-8-11(9)19-7-6-18-14(2,3)20-10(7)12(8)16-4/h7-12H,5-6H2,1-4H3/t7-,8+,9?,10-,11+,12-/m1/s1
InChIKeyFBZXPXGMXHZTFV-JVDGOQQKSA-N
XLogP0.73
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,4aR,8aS)-2-[(2S,3R,7R)-7-hydroxy-3,7-dimethyloxepan-2-yl]-8a-methyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-carboxylate
CID 393112
(1S,3R,6R,8S,11R)-6,11-dimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-one
CID 16071573
(2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498257
(2S,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498258
[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
methyl 2-[(6R,8R,8aR)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-methoxy-3-methylcyclopropane-1-carboxylate
CID 134974030
[(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303046
[(1S,2S,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303047
Ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
CID 540246
6-Methyl-5-oxo-11,12-dioxatricyclo[7.2.1.0(1,6)]dodecane-8-carboxylic acid, methyl ester
CID 620233
(1R,3S,8R,10S,12R)-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
CID 101411302
methyl (1R,3S,4S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954310

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The IUPAC name of ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate (CID 91522116) is ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate.
What is the SMILES notation for ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The canonical SMILES for ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate is CCOC(=O)C1[C@@H]2[C@@H](OC)[C@@H]3OC(C)(C)OC[C@H]3O[C@H]12.
What is the InChIKey of ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The InChIKey is FBZXPXGMXHZTFV-JVDGOQQKSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-17-13(15)9-8-11(9)19-7-6-18-14(2,3)20-10(7)12(8)16-4/h7-12H,5-6H2,1-4H3/t7-,8+,9?,10-,11+,12-/m1/s1.
What are the key properties of ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate has a molecular weight of 286.32 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,5S,6R,7S)-6-methoxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate is sourced from PubChem (CID 91522116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).