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

C17H28O7 — CID 44573134

IUPAC[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] butanoate
SMILESCCCC(=O)O[C@H]1[C@H](OC)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C17H28O7/c1-7-8-9(18)20-11-10(19-6)12-14(23-16(2,3)21-12)15-13(11)22-17(4,5)24-15/h10-15H,7-8H2,1-6H3/t10-,11-,12+,13+,14+,15+/m0/s1
InChIKeyWWAGLYKSBZUDAM-BBZRCZKMSA-N
MW344.40 g/mol
LogP1.77
Rot. Bonds4

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

[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] butanoate (PubChem CID 44573134) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is [(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] butanoate.

Molecular Properties

Compound Name[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] butanoate
PubChem CID44573134
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] butanoate
SMILESCCCC(=O)O[C@H]1[C@H](OC)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C17H28O7/c1-7-8-9(18)20-11-10(19-6)12-14(23-16(2,3)21-12)15-13(11)22-17(4,5)24-15/h10-15H,7-8H2,1-6H3/t10-,11-,12+,13+,14+,15+/m0/s1
InChIKeyWWAGLYKSBZUDAM-BBZRCZKMSA-N
XLogP1.77
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] butanoate?
The IUPAC name of [(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] butanoate (CID 44573134) is [(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] butanoate.
What is the SMILES notation for [(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] butanoate?
The canonical SMILES for [(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] butanoate is CCCC(=O)O[C@H]1[C@H](OC)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] butanoate?
The InChIKey is WWAGLYKSBZUDAM-BBZRCZKMSA-N. The full InChI is InChI=1S/C17H28O7/c1-7-8-9(18)20-11-10(19-6)12-14(23-16(2,3)21-12)15-13(11)22-17(4,5)24-15/h10-15H,7-8H2,1-6H3/t10-,11-,12+,13+,14+,15+/m0/s1.
What are the key properties of [(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] butanoate?
[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] butanoate has a molecular weight of 344.40 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] butanoate is sourced from PubChem (CID 44573134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).