[3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate

C21H24O5 — CID 123508693

IUPAC[3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
SMILESCC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CO1
InChIInChI=1S/C21H24O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,26-15(4)22)20(24)18(16)12-25-17/h7-13H,6H2,1-5H3/t13-,21?/m0/s1
InChIKeyOLECGRIPMRAFQX-JRTLGTJJSA-N
MW356.42 g/mol
LogP3.73
Rot. Bonds5

About [3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate

[3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate (PubChem CID 123508693) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is [3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
PubChem CID123508693
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name[3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
SMILESCC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CO1
InChIInChI=1S/C21H24O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,26-15(4)22)20(24)18(16)12-25-17/h7-13H,6H2,1-5H3/t13-,21?/m0/s1
InChIKeyOLECGRIPMRAFQX-JRTLGTJJSA-N
XLogP3.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate?
The IUPAC name of [3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate (CID 123508693) is [3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate.
What is the SMILES notation for [3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate?
The canonical SMILES for [3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate is CC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CO1.
What is the InChIKey of [3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate?
The InChIKey is OLECGRIPMRAFQX-JRTLGTJJSA-N. The full InChI is InChI=1S/C21H24O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,26-15(4)22)20(24)18(16)12-25-17/h7-13H,6H2,1-5H3/t13-,21?/m0/s1.
What are the key properties of [3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate?
[3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate has a molecular weight of 356.42 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate is sourced from PubChem (CID 123508693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).