8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one

C15H16O4 — CID 3819217

IUPAC8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1CC1OC1(C)C
InChIInChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3
InChIKeyLSZONYLDFHGRDP-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.52
Rot. Bonds3

About 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one

8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one (PubChem CID 3819217) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one
PubChem CID3819217
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1CC1OC1(C)C
InChIInChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3
InChIKeyLSZONYLDFHGRDP-UHFFFAOYSA-N
XLogP2.52
TPSA51.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Osthol
CID 10228
4-Methylumbelliferone
CID 5280567
5,7-Dimethoxycoumarin
CID 2775
(+)-Marmesin
CID 334704
Auraptene
CID 1550607
Methylumbelliferone
CID 10748
(+)-Calanolide A
CID 64972
Lomatin
CID 600670
Columbianadin
CID 6436246
Visnadine
CID 442151
4-Methyl-7-(2-propyn-1-yloxy)-2H-1-benzopyran-2-one
CID 68872
4-Methylumbelliferyl acetate
CID 366

Frequently Asked Questions

What is the IUPAC name of 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one?
The IUPAC name of 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one (CID 3819217) is 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one?
The canonical SMILES for 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one is COc1ccc2ccc(=O)oc2c1CC1OC1(C)C.
What is the InChIKey of 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one?
The InChIKey is LSZONYLDFHGRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3.
What are the key properties of 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one?
8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one has a molecular weight of 260.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 3819217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).