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

C16H18O7 — CID 134980136

IUPACmethyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-2-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@@]1(C)OC(C=O)=C[C@@H]21
InChIInChI=1S/C16H18O7/c1-15-11(5-8(7-17)23-15)9-6-10(14(19)20-2)12(15)16(21-3,22-4)13(9)18/h5-7,9,11-12H,1-4H3/t9-,11+,12+,15+/m1/s1
InChIKeyFPHPFCRCAWNSCQ-ZFVXVEAMSA-N
MW322.31 g/mol
LogP0.39
Rot. Bonds4

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

methyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate (PubChem CID 134980136) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is methyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
PubChem CID134980136
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Namemethyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-2-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@@]1(C)OC(C=O)=C[C@@H]21
InChIInChI=1S/C16H18O7/c1-15-11(5-8(7-17)23-15)9-6-10(14(19)20-2)12(15)16(21-3,22-4)13(9)18/h5-7,9,11-12H,1-4H3/t9-,11+,12+,15+/m1/s1
InChIKeyFPHPFCRCAWNSCQ-ZFVXVEAMSA-N
XLogP0.39
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-2-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)-4-formyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate (CID 134980136) is methyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-2-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)-4-formyl-10,10-dimethoxy-2-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)-4-formyl-10,10-dimethoxy-2-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@@]1(C)OC(C=O)=C[C@@H]21.
What is the InChIKey of methyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate?
The InChIKey is FPHPFCRCAWNSCQ-ZFVXVEAMSA-N. The full InChI is InChI=1S/C16H18O7/c1-15-11(5-8(7-17)23-15)9-6-10(14(19)20-2)12(15)16(21-3,22-4)13(9)18/h5-7,9,11-12H,1-4H3/t9-,11+,12+,15+/m1/s1.
What are the key properties of methyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate?
methyl (1S,2S,6S,7R)-4-formyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate has a molecular weight of 322.31 g/mol, XLogP of 0.39, 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-formyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate is sourced from PubChem (CID 134980136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).