(1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one

C13H20O6 — CID 44573141

IUPAC(1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one
SMILESCO[C@H]1C(=O)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O6/c1-12(2)16-8-6(14)7(15-5)9-11(10(8)18-12)19-13(3,4)17-9/h7-11H,1-5H3/t7-,8+,9+,10+,11+/m0/s1
InChIKeyJSCSOGIMEFLYCL-VPJKUYQRSA-N
MW272.30 g/mol
LogP0.62
Rot. Bonds1

About (1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one

(1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one (PubChem CID 44573141) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one.

Molecular Properties

Compound Name(1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one
PubChem CID44573141
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one
SMILESCO[C@H]1C(=O)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O6/c1-12(2)16-8-6(14)7(15-5)9-11(10(8)18-12)19-13(3,4)17-9/h7-11H,1-5H3/t7-,8+,9+,10+,11+/m0/s1
InChIKeyJSCSOGIMEFLYCL-VPJKUYQRSA-N
XLogP0.62
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one?
The IUPAC name of (1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one (CID 44573141) is (1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one.
What is the SMILES notation for (1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one?
The canonical SMILES for (1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one is CO[C@H]1C(=O)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one?
The InChIKey is JSCSOGIMEFLYCL-VPJKUYQRSA-N. The full InChI is InChI=1S/C13H20O6/c1-12(2)16-8-6(14)7(15-5)9-11(10(8)18-12)19-13(3,4)17-9/h7-11H,1-5H3/t7-,8+,9+,10+,11+/m0/s1.
What are the key properties of (1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one?
(1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one has a molecular weight of 272.30 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one is sourced from PubChem (CID 44573141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).