methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate

C21H28O5 — CID 46186116

IUPACmethyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate
SMILESCOC(=O)/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C/[C@@H]2OC(=O)C(C)=C2CC1
InChIInChI=1S/C21H28O5/c1-13-7-10-18-21(3,26-18)11-5-6-15(20(23)24-4)8-9-16-14(2)19(22)25-17(16)12-13/h6,12,17-18H,5,7-11H2,1-4H3/b13-12+,15-6+/t17-,18-,21-/m0/s1
InChIKeyFVZTYMRKRHXWEQ-KEIROZFUSA-N
MW360.45 g/mol
LogP3.79
Rot. Bonds1

About methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate

methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate (PubChem CID 46186116) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate
PubChem CID46186116
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate
SMILESCOC(=O)/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C/[C@@H]2OC(=O)C(C)=C2CC1
InChIInChI=1S/C21H28O5/c1-13-7-10-18-21(3,26-18)11-5-6-15(20(23)24-4)8-9-16-14(2)19(22)25-17(16)12-13/h6,12,17-18H,5,7-11H2,1-4H3/b13-12+,15-6+/t17-,18-,21-/m0/s1
InChIKeyFVZTYMRKRHXWEQ-KEIROZFUSA-N
XLogP3.79
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate?
The IUPAC name of methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate (CID 46186116) is methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate.
What is the SMILES notation for methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate?
The canonical SMILES for methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate is COC(=O)/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C/[C@@H]2OC(=O)C(C)=C2CC1.
What is the InChIKey of methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate?
The InChIKey is FVZTYMRKRHXWEQ-KEIROZFUSA-N. The full InChI is InChI=1S/C21H28O5/c1-13-7-10-18-21(3,26-18)11-5-6-15(20(23)24-4)8-9-16-14(2)19(22)25-17(16)12-13/h6,12,17-18H,5,7-11H2,1-4H3/b13-12+,15-6+/t17-,18-,21-/m0/s1.
What are the key properties of methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate?
methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2E,6S,8S,11E)-3,8,16-trimethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate is sourced from PubChem (CID 46186116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).