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

C13H20O6 — CID 86635754

IUPACethyl (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCCOC(=O)C1[C@@H]2[C@@H](O)[C@@H]3OC(C)(C)OC[C@H]3O[C@H]12
InChIInChI=1S/C13H20O6/c1-4-16-12(15)8-7-9(14)10-6(18-11(7)8)5-17-13(2,3)19-10/h6-11,14H,4-5H2,1-3H3/t6-,7-,8?,9-,10-,11+/m1/s1
InChIKeyBDAANRMKGCJFDT-IUOHGCCUSA-N
MW272.30 g/mol
LogP0.08
Rot. Bonds2

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

ethyl (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate (PubChem CID 86635754) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
PubChem CID86635754
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nameethyl (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate
SMILESCCOC(=O)C1[C@@H]2[C@@H](O)[C@@H]3OC(C)(C)OC[C@H]3O[C@H]12
InChIInChI=1S/C13H20O6/c1-4-16-12(15)8-7-9(14)10-6(18-11(7)8)5-17-13(2,3)19-10/h6-11,14H,4-5H2,1-3H3/t6-,7-,8?,9-,10-,11+/m1/s1
InChIKeyBDAANRMKGCJFDT-IUOHGCCUSA-N
XLogP0.08
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Botcinin H
CID 11529345
[(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate
CID 11711622
(8-Acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl) 4-hydroxyoctanoate
CID 73069984
Methyl 2-glucopyranosyl succinate
CID 129739949
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,2R,4R,5R,9S,10R,13R,14R,15R,19S,20S)-13-ethyl-4,14-dihydroxy-2,4,7,7,10,14,17,17,19,20-decamethyl-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
CID 14432448
(2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 134872540
5-Hydroxy-6-methyl-11,12-dioxatricyclo[7.2.1.0(1,6)]dodecane-8-carboxylic acid, methyl ester
CID 567547
(1R,3S,4S,8R,10S,12R)-4-hydroxy-1-methyl-12-pentyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-6-one
CID 101411304
2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid
CID 18631380
2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxydecanoic acid
CID 22844828
methyl (1R,3S,4S,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954308

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The IUPAC name of ethyl (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate (CID 86635754) is ethyl (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate.
What is the SMILES notation for ethyl (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The canonical SMILES for ethyl (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate is CCOC(=O)C1[C@@H]2[C@@H](O)[C@@H]3OC(C)(C)OC[C@H]3O[C@H]12.
What is the InChIKey of ethyl (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
The InChIKey is BDAANRMKGCJFDT-IUOHGCCUSA-N. The full InChI is InChI=1S/C13H20O6/c1-4-16-12(15)8-7-9(14)10-6(18-11(7)8)5-17-13(2,3)19-10/h6-11,14H,4-5H2,1-3H3/t6-,7-,8?,9-,10-,11+/m1/s1.
What are the key properties of ethyl (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate?
ethyl (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,5R,6R,7S)-6-hydroxy-9,9-dimethyl-2,8,10-trioxatricyclo[5.4.0.03,5]undecane-4-carboxylate is sourced from PubChem (CID 86635754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).