4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid

C12H18O7 — CID 540811

IUPAC4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
SMILESCC1(C)OC2OC(C(=O)O)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C12H18O7/c1-11(2)16-5-6(17-11)8-10(15-7(5)9(13)14)19-12(3,4)18-8/h5-8,10H,1-4H3,(H,13,14)
InChIKeyHDDAMQVWECBJLO-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.47
Rot. Bonds1

About 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid

4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid (PubChem CID 540811) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid.

Molecular Properties

Compound Name4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
PubChem CID540811
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
SMILESCC1(C)OC2OC(C(=O)O)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C12H18O7/c1-11(2)16-5-6(17-11)8-10(15-7(5)9(13)14)19-12(3,4)18-8/h5-8,10H,1-4H3,(H,13,14)
InChIKeyHDDAMQVWECBJLO-UHFFFAOYSA-N
XLogP0.47
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid?
The IUPAC name of 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid (CID 540811) is 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid.
What is the SMILES notation for 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid?
The canonical SMILES for 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid is CC1(C)OC2OC(C(=O)O)C3OC(C)(C)OC3C2O1.
What is the InChIKey of 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid?
The InChIKey is HDDAMQVWECBJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-11(2)16-5-6(17-11)8-10(15-7(5)9(13)14)19-12(3,4)18-8/h5-8,10H,1-4H3,(H,13,14).
What are the key properties of 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid?
4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid has a molecular weight of 274.27 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid is sourced from PubChem (CID 540811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).