methyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate

C17H16O7 — CID 101457422

IUPACmethyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate
SMILESCOC(=O)C1[C@H]2OC3=C(C(=O)OC(C)(C)O3)[C@@H]1c1ccccc1O2
InChIInChI=1S/C17H16O7/c1-17(2)23-14(19)12-10-8-6-4-5-7-9(8)21-15(22-16(12)24-17)11(10)13(18)20-3/h4-7,10-11,15H,1-3H3/t10-,11?,15-/m1/s1
InChIKeyOGAWAPLBHZZBEW-MKOUYDOKSA-N
MW332.31 g/mol
LogP1.83
Rot. Bonds1

About methyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate

methyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate (PubChem CID 101457422) has the molecular formula C17H16O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is methyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate
PubChem CID101457422
Molecular FormulaC17H16O7
Molecular Weight332.31 g/mol
Exact Mass332.09
IUPAC Namemethyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate
SMILESCOC(=O)C1[C@H]2OC3=C(C(=O)OC(C)(C)O3)[C@@H]1c1ccccc1O2
InChIInChI=1S/C17H16O7/c1-17(2)23-14(19)12-10-8-6-4-5-7-9(8)21-15(22-16(12)24-17)11(10)13(18)20-3/h4-7,10-11,15H,1-3H3/t10-,11?,15-/m1/s1
InChIKeyOGAWAPLBHZZBEW-MKOUYDOKSA-N
XLogP1.83
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate?
The IUPAC name of methyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate (CID 101457422) is methyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate.
What is the SMILES notation for methyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate?
The canonical SMILES for methyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate is COC(=O)C1[C@H]2OC3=C(C(=O)OC(C)(C)O3)[C@@H]1c1ccccc1O2.
What is the InChIKey of methyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate?
The InChIKey is OGAWAPLBHZZBEW-MKOUYDOKSA-N. The full InChI is InChI=1S/C17H16O7/c1-17(2)23-14(19)12-10-8-6-4-5-7-9(8)21-15(22-16(12)24-17)11(10)13(18)20-3/h4-7,10-11,15H,1-3H3/t10-,11?,15-/m1/s1.
What are the key properties of methyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate?
methyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate has a molecular weight of 332.31 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R)-5,5-dimethyl-3-oxo-4,6,8,10-tetraoxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraene-17-carboxylate is sourced from PubChem (CID 101457422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).