methyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate

C21H28O5 — CID 15450374

IUPACmethyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate
SMILESC=C1CC/C=C(/C(=O)OC)CC/C(C(C)C)=C/[C@H]2[C@@H]3CC[C@]12OC(=O)O3
InChIInChI=1S/C21H28O5/c1-13(2)16-9-8-15(19(22)24-4)7-5-6-14(3)21-11-10-18(17(21)12-16)25-20(23)26-21/h7,12-13,17-18H,3,5-6,8-11H2,1-2,4H3/b15-7+,16-12-/t17-,18-,21-/m0/s1
InChIKeyZEJNJZGURPPEGP-WTMORYAPSA-N
MW360.45 g/mol
LogP4.48
Rot. Bonds2

About methyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate

methyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate (PubChem CID 15450374) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate
PubChem CID15450374
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate
SMILESC=C1CC/C=C(/C(=O)OC)CC/C(C(C)C)=C/[C@H]2[C@@H]3CC[C@]12OC(=O)O3
InChIInChI=1S/C21H28O5/c1-13(2)16-9-8-15(19(22)24-4)7-5-6-14(3)21-11-10-18(17(21)12-16)25-20(23)26-21/h7,12-13,17-18H,3,5-6,8-11H2,1-2,4H3/b15-7+,16-12-/t17-,18-,21-/m0/s1
InChIKeyZEJNJZGURPPEGP-WTMORYAPSA-N
XLogP4.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate?
The IUPAC name of methyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate (CID 15450374) is methyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate.
What is the SMILES notation for methyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate?
The canonical SMILES for methyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate is C=C1CC/C=C(/C(=O)OC)CC/C(C(C)C)=C/[C@H]2[C@@H]3CC[C@]12OC(=O)O3.
What is the InChIKey of methyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate?
The InChIKey is ZEJNJZGURPPEGP-WTMORYAPSA-N. The full InChI is InChI=1S/C21H28O5/c1-13(2)16-9-8-15(19(22)24-4)7-5-6-14(3)21-11-10-18(17(21)12-16)25-20(23)26-21/h7,12-13,17-18H,3,5-6,8-11H2,1-2,4H3/b15-7+,16-12-/t17-,18-,21-/m0/s1.
What are the key properties of methyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate?
methyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5E,9Z,11S,12S)-2-methylidene-14-oxo-9-propan-2-yl-13,15-dioxatricyclo[10.3.2.01,11]heptadeca-5,9-diene-6-carboxylate is sourced from PubChem (CID 15450374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).