7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one

C20H24O5 — CID 78384883

IUPAC7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one
SMILESCOc1c(OCC=C(C)CCC2OC2(C)C)ccc2ccc(=O)oc12
InChIInChI=1S/C20H24O5/c1-13(5-9-16-20(2,3)25-16)11-12-23-15-8-6-14-7-10-17(21)24-18(14)19(15)22-4/h6-8,10-11,16H,5,9,12H2,1-4H3
InChIKeyKZSNOTJYLLULDB-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.08
Rot. Bonds7

About 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one

7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one (PubChem CID 78384883) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one.

Molecular Properties

Compound Name7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one
PubChem CID78384883
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one
SMILESCOc1c(OCC=C(C)CCC2OC2(C)C)ccc2ccc(=O)oc12
InChIInChI=1S/C20H24O5/c1-13(5-9-16-20(2,3)25-16)11-12-23-15-8-6-14-7-10-17(21)24-18(14)19(15)22-4/h6-8,10-11,16H,5,9,12H2,1-4H3
InChIKeyKZSNOTJYLLULDB-UHFFFAOYSA-N
XLogP4.08
TPSA61.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one?
The IUPAC name of 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one (CID 78384883) is 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one.
What is the SMILES notation for 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one?
The canonical SMILES for 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one is COc1c(OCC=C(C)CCC2OC2(C)C)ccc2ccc(=O)oc12.
What is the InChIKey of 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one?
The InChIKey is KZSNOTJYLLULDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-13(5-9-16-20(2,3)25-16)11-12-23-15-8-6-14-7-10-17(21)24-18(14)19(15)22-4/h6-8,10-11,16H,5,9,12H2,1-4H3.
What are the key properties of 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one?
7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one has a molecular weight of 344.41 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one is sourced from PubChem (CID 78384883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).