[3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate

C18H24O7 — CID 131750936

IUPAC[3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate
SMILESCOc1cc2c(c(O)c1CC(OC(C)=O)C(C)(C)O)C(=O)OC(C)C2
InChIInChI=1S/C18H24O7/c1-9-6-11-7-13(23-5)12(16(20)15(11)17(21)24-9)8-14(18(3,4)22)25-10(2)19/h7,9,14,20,22H,6,8H2,1-5H3
InChIKeyZSKZYWHCOISHNI-UHFFFAOYSA-N
MW352.38 g/mol
LogP1.75
Rot. Bonds5

About [3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate

[3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate (PubChem CID 131750936) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is [3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate.

Molecular Properties

Compound Name[3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate
PubChem CID131750936
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name[3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate
SMILESCOc1cc2c(c(O)c1CC(OC(C)=O)C(C)(C)O)C(=O)OC(C)C2
InChIInChI=1S/C18H24O7/c1-9-6-11-7-13(23-5)12(16(20)15(11)17(21)24-9)8-14(18(3,4)22)25-10(2)19/h7,9,14,20,22H,6,8H2,1-5H3
InChIKeyZSKZYWHCOISHNI-UHFFFAOYSA-N
XLogP1.75
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate?
The IUPAC name of [3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate (CID 131750936) is [3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate.
What is the SMILES notation for [3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate?
The canonical SMILES for [3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate is COc1cc2c(c(O)c1CC(OC(C)=O)C(C)(C)O)C(=O)OC(C)C2.
What is the InChIKey of [3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate?
The InChIKey is ZSKZYWHCOISHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7/c1-9-6-11-7-13(23-5)12(16(20)15(11)17(21)24-9)8-14(18(3,4)22)25-10(2)19/h7,9,14,20,22H,6,8H2,1-5H3.
What are the key properties of [3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate?
[3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate has a molecular weight of 352.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl)-3-methylbutan-2-yl] acetate is sourced from PubChem (CID 131750936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).