[(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate

C16H18O7 — CID 71606148

IUPAC[(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CO[C@H]3[C@@H]2OC2(C)OC[C@@H]3O2)cc1
InChIInChI=1S/C16H18O7/c1-16-20-8-12(22-16)13-14(23-16)11(7-19-13)21-15(17)9-3-5-10(18-2)6-4-9/h3-6,11-14H,7-8H2,1-2H3/t11-,12-,13+,14+,16?/m0/s1
InChIKeyBWYBQZFRCQCFIE-LHMVGBATSA-N
MW322.31 g/mol
LogP1.11
Rot. Bonds3

About [(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate

[(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate (PubChem CID 71606148) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is [(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate
PubChem CID71606148
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name[(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CO[C@H]3[C@@H]2OC2(C)OC[C@@H]3O2)cc1
InChIInChI=1S/C16H18O7/c1-16-20-8-12(22-16)13-14(23-16)11(7-19-13)21-15(17)9-3-5-10(18-2)6-4-9/h3-6,11-14H,7-8H2,1-2H3/t11-,12-,13+,14+,16?/m0/s1
InChIKeyBWYBQZFRCQCFIE-LHMVGBATSA-N
XLogP1.11
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate?
The IUPAC name of [(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate (CID 71606148) is [(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate.
What is the SMILES notation for [(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate?
The canonical SMILES for [(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2CO[C@H]3[C@@H]2OC2(C)OC[C@@H]3O2)cc1.
What is the InChIKey of [(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate?
The InChIKey is BWYBQZFRCQCFIE-LHMVGBATSA-N. The full InChI is InChI=1S/C16H18O7/c1-16-20-8-12(22-16)13-14(23-16)11(7-19-13)21-15(17)9-3-5-10(18-2)6-4-9/h3-6,11-14H,7-8H2,1-2H3/t11-,12-,13+,14+,16?/m0/s1.
What are the key properties of [(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate?
[(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate has a molecular weight of 322.31 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6R)-8-methyl-3,7,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-5-yl] 4-methoxybenzoate is sourced from PubChem (CID 71606148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).