methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate

C17H24O7 — CID 15425726

IUPACmethyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate
SMILESCOC(=O)C1=C[C@H]2C(=O)C(OC)(OC)[C@@H]1[C@@]1(C)OC(C)(OC)C[C@@H]21
InChIInChI=1S/C17H24O7/c1-15(21-4)8-11-9-7-10(14(19)20-3)12(16(11,2)24-15)17(22-5,23-6)13(9)18/h7,9,11-12H,8H2,1-6H3/t9-,11+,12+,15?,16+/m1/s1
InChIKeyLVFLIYCCSAPIRL-XBPAUHGBSA-N
MW340.37 g/mol
LogP1.06
Rot. Bonds4

About methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate

methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate (PubChem CID 15425726) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate
PubChem CID15425726
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Namemethyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate
SMILESCOC(=O)C1=C[C@H]2C(=O)C(OC)(OC)[C@@H]1[C@@]1(C)OC(C)(OC)C[C@@H]21
InChIInChI=1S/C17H24O7/c1-15(21-4)8-11-9-7-10(14(19)20-3)12(16(11,2)24-15)17(22-5,23-6)13(9)18/h7,9,11-12H,8H2,1-6H3/t9-,11+,12+,15?,16+/m1/s1
InChIKeyLVFLIYCCSAPIRL-XBPAUHGBSA-N
XLogP1.06
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate?
The IUPAC name of methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate (CID 15425726) is methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate.
What is the SMILES notation for methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate?
The canonical SMILES for methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate is COC(=O)C1=C[C@H]2C(=O)C(OC)(OC)[C@@H]1[C@@]1(C)OC(C)(OC)C[C@@H]21.
What is the InChIKey of methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate?
The InChIKey is LVFLIYCCSAPIRL-XBPAUHGBSA-N. The full InChI is InChI=1S/C17H24O7/c1-15(21-4)8-11-9-7-10(14(19)20-3)12(16(11,2)24-15)17(22-5,23-6)13(9)18/h7,9,11-12H,8H2,1-6H3/t9-,11+,12+,15?,16+/m1/s1.
What are the key properties of methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate?
methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate has a molecular weight of 340.37 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6S,7R)-4,10,10-trimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate is sourced from PubChem (CID 15425726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).