(3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate

C14H14O6 — CID 11108649

IUPAC(3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate
SMILESCCOC(=O)OC1(C)C(=O)C=C2C=C(C)OC=C2C1=O
InChIInChI=1S/C14H14O6/c1-4-18-13(17)20-14(3)11(15)6-9-5-8(2)19-7-10(9)12(14)16/h5-7H,4H2,1-3H3
InChIKeyVSLOEANRZUOVDJ-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.81
Rot. Bonds2

About (3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate

(3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate (PubChem CID 11108649) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is (3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate.

Molecular Properties

Compound Name(3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate
PubChem CID11108649
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name(3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate
SMILESCCOC(=O)OC1(C)C(=O)C=C2C=C(C)OC=C2C1=O
InChIInChI=1S/C14H14O6/c1-4-18-13(17)20-14(3)11(15)6-9-5-8(2)19-7-10(9)12(14)16/h5-7H,4H2,1-3H3
InChIKeyVSLOEANRZUOVDJ-UHFFFAOYSA-N
XLogP1.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate?
The IUPAC name of (3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate (CID 11108649) is (3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate.
What is the SMILES notation for (3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate?
The canonical SMILES for (3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate is CCOC(=O)OC1(C)C(=O)C=C2C=C(C)OC=C2C1=O.
What is the InChIKey of (3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate?
The InChIKey is VSLOEANRZUOVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c1-4-18-13(17)20-14(3)11(15)6-9-5-8(2)19-7-10(9)12(14)16/h5-7H,4H2,1-3H3.
What are the key properties of (3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate?
(3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate has a molecular weight of 278.26 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-6,8-dioxoisochromen-7-yl) ethyl carbonate is sourced from PubChem (CID 11108649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).