methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate

C15H18O6 — CID 15425725

IUPACmethyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
SMILESCOC(=O)C1=C[C@H]2C(=O)C(OC)(OC)[C@@H]1[C@H]1OC(C)=C[C@H]12
InChIInChI=1S/C15H18O6/c1-7-5-8-9-6-10(14(17)18-2)11(12(8)21-7)15(19-3,20-4)13(9)16/h5-6,8-9,11-12H,1-4H3/t8-,9+,11-,12-/m0/s1
InChIKeyYQQMWGICSITNTH-QCMRWSPLSA-N
MW294.30 g/mol
LogP0.82
Rot. Bonds3

About methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate

methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate (PubChem CID 15425725) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
PubChem CID15425725
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namemethyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
SMILESCOC(=O)C1=C[C@H]2C(=O)C(OC)(OC)[C@@H]1[C@H]1OC(C)=C[C@H]12
InChIInChI=1S/C15H18O6/c1-7-5-8-9-6-10(14(17)18-2)11(12(8)21-7)15(19-3,20-4)13(9)16/h5-6,8-9,11-12H,1-4H3/t8-,9+,11-,12-/m0/s1
InChIKeyYQQMWGICSITNTH-QCMRWSPLSA-N
XLogP0.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2S,6S,7S)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-8-carboxylate
CID 100946159
methyl (1R,4S,8R)-8-ethylsulfanyl-6,6-dimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 11141116
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
9,9-dimethoxy-10-methyl-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
CID 100969480
methyl (1S,3R,6R,7R,10R)-3-methoxy-2-oxo-10-[(E)-prop-1-enyl]-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 11011315
methyl (1S,2S,7R,8R)-6,6,12,12-tetramethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-3-carboxylate
CID 101401913
(1R,4R,7S)-7-acetyl-5-bromo-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 11023073
methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
CID 101026417
dimethyl (1S,4S)-7,7-dimethoxy-8-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 101401932
(1S,2S,6S,7R)-10-acetyl-4,9,9-trimethoxy-2,4-dimethyl-3-oxatricyclo[5.2.2.02,6]undec-10-en-8-one
CID 100946158
methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate
CID 23260127
dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate
CID 10737472

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate?
The IUPAC name of methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate (CID 15425725) is methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate.
What is the SMILES notation for methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate?
The canonical SMILES for methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate is COC(=O)C1=C[C@H]2C(=O)C(OC)(OC)[C@@H]1[C@H]1OC(C)=C[C@H]12.
What is the InChIKey of methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate?
The InChIKey is YQQMWGICSITNTH-QCMRWSPLSA-N. The full InChI is InChI=1S/C15H18O6/c1-7-5-8-9-6-10(14(17)18-2)11(12(8)21-7)15(19-3,20-4)13(9)16/h5-6,8-9,11-12H,1-4H3/t8-,9+,11-,12-/m0/s1.
What are the key properties of methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate?
methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate has a molecular weight of 294.30 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6S,7R)-10,10-dimethoxy-4-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate is sourced from PubChem (CID 15425725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).