[(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate

C21H28O7 — CID 162860150

IUPAC[(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1CC(C)=C[C@]2(OC)C=C(C)[C@@H](O2)[C@H]2OC(=O)[C@@H](COC)[C@@H]21
InChIInChI=1S/C21H28O7/c1-11(2)19(22)26-15-7-12(3)8-21(25-6)9-13(4)17(28-21)18-16(15)14(10-24-5)20(23)27-18/h8-9,14-18H,1,7,10H2,2-6H3/t14-,15-,16+,17+,18-,21+/m0/s1
InChIKeyAAEMRPHODGDJOW-CQCYXHDOSA-N
MW392.45 g/mol
LogP2.32
Rot. Bonds5

About [(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate

[(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate (PubChem CID 162860150) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is [(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
PubChem CID162860150
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name[(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1CC(C)=C[C@]2(OC)C=C(C)[C@@H](O2)[C@H]2OC(=O)[C@@H](COC)[C@@H]21
InChIInChI=1S/C21H28O7/c1-11(2)19(22)26-15-7-12(3)8-21(25-6)9-13(4)17(28-21)18-16(15)14(10-24-5)20(23)27-18/h8-9,14-18H,1,7,10H2,2-6H3/t14-,15-,16+,17+,18-,21+/m0/s1
InChIKeyAAEMRPHODGDJOW-CQCYXHDOSA-N
XLogP2.32
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate (CID 162860150) is [(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1CC(C)=C[C@]2(OC)C=C(C)[C@@H](O2)[C@H]2OC(=O)[C@@H](COC)[C@@H]21.
What is the InChIKey of [(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate?
The InChIKey is AAEMRPHODGDJOW-CQCYXHDOSA-N. The full InChI is InChI=1S/C21H28O7/c1-11(2)19(22)26-15-7-12(3)8-21(25-6)9-13(4)17(28-21)18-16(15)14(10-24-5)20(23)27-18/h8-9,14-18H,1,7,10H2,2-6H3/t14-,15-,16+,17+,18-,21+/m0/s1.
What are the key properties of [(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate?
[(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate has a molecular weight of 392.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 162860150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).