(2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid

C13H20O6 — CID 156682200

IUPAC(2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
SMILESCC1(C)OC[C@@H]2C[C@@]3(C(=O)O)OC(C)(C)O[C@H]3C2O1
InChIInChI=1S/C13H20O6/c1-11(2)16-6-7-5-13(10(14)15)9(8(7)17-11)18-12(3,4)19-13/h7-9H,5-6H2,1-4H3,(H,14,15)/t7-,8?,9-,13+/m0/s1
InChIKeyKYKMMVUXQKONBP-QLSXPOQTSA-N
MW272.30 g/mol
LogP1.13
Rot. Bonds1

About (2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid

(2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid (PubChem CID 156682200) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid.

Molecular Properties

Compound Name(2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
PubChem CID156682200
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
SMILESCC1(C)OC[C@@H]2C[C@@]3(C(=O)O)OC(C)(C)O[C@H]3C2O1
InChIInChI=1S/C13H20O6/c1-11(2)16-6-7-5-13(10(14)15)9(8(7)17-11)18-12(3,4)19-13/h7-9H,5-6H2,1-4H3,(H,14,15)/t7-,8?,9-,13+/m0/s1
InChIKeyKYKMMVUXQKONBP-QLSXPOQTSA-N
XLogP1.13
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid?
The IUPAC name of (2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid (CID 156682200) is (2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid.
What is the SMILES notation for (2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid?
The canonical SMILES for (2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid is CC1(C)OC[C@@H]2C[C@@]3(C(=O)O)OC(C)(C)O[C@H]3C2O1.
What is the InChIKey of (2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid?
The InChIKey is KYKMMVUXQKONBP-QLSXPOQTSA-N. The full InChI is InChI=1S/C13H20O6/c1-11(2)16-6-7-5-13(10(14)15)9(8(7)17-11)18-12(3,4)19-13/h7-9H,5-6H2,1-4H3,(H,14,15)/t7-,8?,9-,13+/m0/s1.
What are the key properties of (2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid?
(2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,8S)-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid is sourced from PubChem (CID 156682200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).