3-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid

C21H30O6 — CID 70417090

IUPAC3-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C)(C(=O)O)C1CCc2c(C)c(OC)c(C)c(C)c2O1
InChIInChI=1S/C21H30O6/c1-8-11(2)26-20(24)21(6,19(22)23)16-10-9-15-14(5)17(25-7)12(3)13(4)18(15)27-16/h11,16H,8-10H2,1-7H3,(H,22,23)
InChIKeyHOWSHXQFHXIXQR-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.75
Rot. Bonds6

About 3-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid

3-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 70417090) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid
PubChem CID70417090
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name3-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid
SMILESCCC(C)OC(=O)C(C)(C(=O)O)C1CCc2c(C)c(OC)c(C)c(C)c2O1
InChIInChI=1S/C21H30O6/c1-8-11(2)26-20(24)21(6,19(22)23)16-10-9-15-14(5)17(25-7)12(3)13(4)18(15)27-16/h11,16H,8-10H2,1-7H3,(H,22,23)
InChIKeyHOWSHXQFHXIXQR-UHFFFAOYSA-N
XLogP3.75
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid (CID 70417090) is 3-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid is CCC(C)OC(=O)C(C)(C(=O)O)C1CCc2c(C)c(OC)c(C)c(C)c2O1.
What is the InChIKey of 3-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is HOWSHXQFHXIXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-8-11(2)26-20(24)21(6,19(22)23)16-10-9-15-14(5)17(25-7)12(3)13(4)18(15)27-16/h11,16H,8-10H2,1-7H3,(H,22,23).
What are the key properties of 3-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid?
3-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 378.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-(6-methoxy-5,7,8-trimethyl-3,4-dihydro-2H-chromen-2-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 70417090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).