methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate

C13H20O7 — CID 11087450

IUPACmethyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
SMILESCOC(=O)[C@@]12O[C@H]3COC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C13H20O7/c1-11(2)16-6-7-8(18-11)9-13(17-7,10(14)15-5)20-12(3,4)19-9/h7-9H,6H2,1-5H3/t7-,8+,9-,13+/m0/s1
InChIKeyZEGNZPMITNPDHG-QRIDJOKKSA-N
MW288.30 g/mol
LogP0.56
Rot. Bonds1

About methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate

methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate (PubChem CID 11087450) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
PubChem CID11087450
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Namemethyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
SMILESCOC(=O)[C@@]12O[C@H]3COC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C13H20O7/c1-11(2)16-6-7-8(18-11)9-13(17-7,10(14)15-5)20-12(3,4)19-9/h7-9H,6H2,1-5H3/t7-,8+,9-,13+/m0/s1
InChIKeyZEGNZPMITNPDHG-QRIDJOKKSA-N
XLogP0.56
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate?
The IUPAC name of methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate (CID 11087450) is methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate.
What is the SMILES notation for methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate?
The canonical SMILES for methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate is COC(=O)[C@@]12O[C@H]3COC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2.
What is the InChIKey of methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate?
The InChIKey is ZEGNZPMITNPDHG-QRIDJOKKSA-N. The full InChI is InChI=1S/C13H20O7/c1-11(2)16-6-7-8(18-11)9-13(17-7,10(14)15-5)20-12(3,4)19-9/h7-9H,6H2,1-5H3/t7-,8+,9-,13+/m0/s1.
What are the key properties of methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate?
methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate is sourced from PubChem (CID 11087450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).