methyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate

C15H16O5 — CID 14554359

IUPACmethyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate
SMILESCOC(=O)COCc1cccc2c1OC1CC3OC3C21
InChIInChI=1S/C15H16O5/c1-17-12(16)7-18-6-8-3-2-4-9-13-10(19-14(8)9)5-11-15(13)20-11/h2-4,10-11,13,15H,5-7H2,1H3
InChIKeyMSBYQQCOQKZWFE-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.39
Rot. Bonds4

About methyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate

methyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate (PubChem CID 14554359) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate
PubChem CID14554359
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namemethyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate
SMILESCOC(=O)COCc1cccc2c1OC1CC3OC3C21
InChIInChI=1S/C15H16O5/c1-17-12(16)7-18-6-8-3-2-4-9-13-10(19-14(8)9)5-11-15(13)20-11/h2-4,10-11,13,15H,5-7H2,1H3
InChIKeyMSBYQQCOQKZWFE-UHFFFAOYSA-N
XLogP1.39
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate?
The IUPAC name of methyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate (CID 14554359) is methyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate.
What is the SMILES notation for methyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate?
The canonical SMILES for methyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate is COC(=O)COCc1cccc2c1OC1CC3OC3C21.
What is the InChIKey of methyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate?
The InChIKey is MSBYQQCOQKZWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-17-12(16)7-18-6-8-3-2-4-9-13-10(19-14(8)9)5-11-15(13)20-11/h2-4,10-11,13,15H,5-7H2,1H3.
What are the key properties of methyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate?
methyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate has a molecular weight of 276.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-ylmethoxy)acetate is sourced from PubChem (CID 14554359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).