(3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate

C18H18O6 — CID 72546357

IUPAC(3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1=C2C3=COC(C)=CC3=CC(=O)C2(C)OC1=O
InChIInChI=1S/C18H18O6/c1-5-9(2)16(20)23-15-14-12-8-22-10(3)6-11(12)7-13(19)18(14,4)24-17(15)21/h6-9H,5H2,1-4H3
InChIKeyVEDXSLVIUMQYTL-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.47
Rot. Bonds3

About (3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate

(3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate (PubChem CID 72546357) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate
PubChem CID72546357
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1=C2C3=COC(C)=CC3=CC(=O)C2(C)OC1=O
InChIInChI=1S/C18H18O6/c1-5-9(2)16(20)23-15-14-12-8-22-10(3)6-11(12)7-13(19)18(14,4)24-17(15)21/h6-9H,5H2,1-4H3
InChIKeyVEDXSLVIUMQYTL-UHFFFAOYSA-N
XLogP2.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate?
The IUPAC name of (3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate (CID 72546357) is (3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate.
What is the SMILES notation for (3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate?
The canonical SMILES for (3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate is CCC(C)C(=O)OC1=C2C3=COC(C)=CC3=CC(=O)C2(C)OC1=O.
What is the InChIKey of (3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate?
The InChIKey is VEDXSLVIUMQYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-5-9(2)16(20)23-15-14-12-8-22-10(3)6-11(12)7-13(19)18(14,4)24-17(15)21/h6-9H,5H2,1-4H3.
What are the key properties of (3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate?
(3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate has a molecular weight of 330.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl) 2-methylbutanoate is sourced from PubChem (CID 72546357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).