ethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate

C13H14O6 — CID 70383551

IUPACethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate
SMILESCCOC(=O)Oc1cc2c(oc1=O)CC(C)CC2=O
InChIInChI=1S/C13H14O6/c1-3-17-13(16)19-11-6-8-9(14)4-7(2)5-10(8)18-12(11)15/h6-7H,3-5H2,1-2H3
InChIKeyWZSJXQPPUUGHIT-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.94
Rot. Bonds2

About ethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate

ethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate (PubChem CID 70383551) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is ethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate.

Molecular Properties

Compound Nameethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate
PubChem CID70383551
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Nameethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate
SMILESCCOC(=O)Oc1cc2c(oc1=O)CC(C)CC2=O
InChIInChI=1S/C13H14O6/c1-3-17-13(16)19-11-6-8-9(14)4-7(2)5-10(8)18-12(11)15/h6-7H,3-5H2,1-2H3
InChIKeyWZSJXQPPUUGHIT-UHFFFAOYSA-N
XLogP1.94
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate?
The IUPAC name of ethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate (CID 70383551) is ethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate.
What is the SMILES notation for ethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate?
The canonical SMILES for ethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate is CCOC(=O)Oc1cc2c(oc1=O)CC(C)CC2=O.
What is the InChIKey of ethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate?
The InChIKey is WZSJXQPPUUGHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-3-17-13(16)19-11-6-8-9(14)4-7(2)5-10(8)18-12(11)15/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate?
ethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate has a molecular weight of 266.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate is sourced from PubChem (CID 70383551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).