3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate

C15H16O6 — CID 16680641

IUPAC3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate
SMILESCC(=O)OCCCC1=CC2=CC(=O)[C@@](C)(O)C(=O)C2=CO1
InChIInChI=1S/C15H16O6/c1-9(16)20-5-3-4-11-6-10-7-13(17)15(2,19)14(18)12(10)8-21-11/h6-8,19H,3-5H2,1-2H3/t15-/m1/s1
InChIKeyMQQUEVHYZGKDKK-OAHLLOKOSA-N
MW292.29 g/mol
LogP0.96
Rot. Bonds4

About 3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate

3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate (PubChem CID 16680641) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate.

Molecular Properties

Compound Name3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate
PubChem CID16680641
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate
SMILESCC(=O)OCCCC1=CC2=CC(=O)[C@@](C)(O)C(=O)C2=CO1
InChIInChI=1S/C15H16O6/c1-9(16)20-5-3-4-11-6-10-7-13(17)15(2,19)14(18)12(10)8-21-11/h6-8,19H,3-5H2,1-2H3/t15-/m1/s1
InChIKeyMQQUEVHYZGKDKK-OAHLLOKOSA-N
XLogP0.96
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate?
The IUPAC name of 3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate (CID 16680641) is 3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate.
What is the SMILES notation for 3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate?
The canonical SMILES for 3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate is CC(=O)OCCCC1=CC2=CC(=O)[C@@](C)(O)C(=O)C2=CO1.
What is the InChIKey of 3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate?
The InChIKey is MQQUEVHYZGKDKK-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H16O6/c1-9(16)20-5-3-4-11-6-10-7-13(17)15(2,19)14(18)12(10)8-21-11/h6-8,19H,3-5H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate?
3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate has a molecular weight of 292.29 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R)-7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl]propyl acetate is sourced from PubChem (CID 16680641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).