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

C18H18O6 — CID 156582437

IUPAC[(6aS)-3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC1=C2C3=COC(C)=CC3=CC(=O)[C@@]2(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/t9-,18+/m0/s1
InChIKeyVEDXSLVIUMQYTL-NIVTXAMTSA-N
MW330.34 g/mol
LogP2.47
Rot. Bonds3

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

[(6aS)-3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] (2S)-2-methylbutanoate (PubChem CID 156582437) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is [(6aS)-3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(6aS)-3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] (2S)-2-methylbutanoate
PubChem CID156582437
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name[(6aS)-3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)OC1=C2C3=COC(C)=CC3=CC(=O)[C@@]2(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/t9-,18+/m0/s1
InChIKeyVEDXSLVIUMQYTL-NIVTXAMTSA-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 [(6aS)-3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(6aS)-3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] (2S)-2-methylbutanoate (CID 156582437) is [(6aS)-3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(6aS)-3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(6aS)-3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)OC1=C2C3=COC(C)=CC3=CC(=O)[C@@]2(C)OC1=O.
What is the InChIKey of [(6aS)-3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] (2S)-2-methylbutanoate?
The InChIKey is VEDXSLVIUMQYTL-NIVTXAMTSA-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/t9-,18+/m0/s1.
What are the key properties of [(6aS)-3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] (2S)-2-methylbutanoate?
[(6aS)-3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] (2S)-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 [(6aS)-3,6a-dimethyl-6,8-dioxofuro[2,3-h]isochromen-9-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 156582437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).