1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one

C19H18O5 — CID 10616101

IUPAC1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one
SMILESCCC12Oc3cc(OC)ccc3C(=O)C1(c1ccccc1OC)O2
InChIInChI=1S/C19H18O5/c1-4-18-19(24-18,14-7-5-6-8-15(14)22-3)17(20)13-10-9-12(21-2)11-16(13)23-18/h5-11H,4H2,1-3H3
InChIKeyRTRHGYZZOCKCOO-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.31
Rot. Bonds4

About 1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one

1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one (PubChem CID 10616101) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one.

Molecular Properties

Compound Name1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one
PubChem CID10616101
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one
SMILESCCC12Oc3cc(OC)ccc3C(=O)C1(c1ccccc1OC)O2
InChIInChI=1S/C19H18O5/c1-4-18-19(24-18,14-7-5-6-8-15(14)22-3)17(20)13-10-9-12(21-2)11-16(13)23-18/h5-11H,4H2,1-3H3
InChIKeyRTRHGYZZOCKCOO-UHFFFAOYSA-N
XLogP3.31
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one
CID 102572256
(1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one
CID 1276783
(2S)-6-methoxy-2-[(2R)-6-methoxy-3-oxo-2-phenyl-1-benzofuran-2-yl]-2-phenyl-1-benzofuran-3-one
CID 11826912
2,2-dibromo-6-methoxy-1-benzofuran-3-one
CID 5325532
4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
CID 91064588
3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one
CID 70492081
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
CID 102049944
2-(2,4-dimethoxyphenyl)-2-(3-methylfuran-2-yl)-1-benzofuran-3-one
CID 102195913
7-methoxy-3'-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 3044476
2-ethyl-6-methoxy-2-methyl-3H-chromen-4-one
CID 114673827
7-methoxyspiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 82277925

Frequently Asked Questions

What is the IUPAC name of 1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one?
The IUPAC name of 1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one (CID 10616101) is 1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one.
What is the SMILES notation for 1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one?
The canonical SMILES for 1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one is CCC12Oc3cc(OC)ccc3C(=O)C1(c1ccccc1OC)O2.
What is the InChIKey of 1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one?
The InChIKey is RTRHGYZZOCKCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-4-18-19(24-18,14-7-5-6-8-15(14)22-3)17(20)13-10-9-12(21-2)11-16(13)23-18/h5-11H,4H2,1-3H3.
What are the key properties of 1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one?
1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one has a molecular weight of 326.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one is sourced from PubChem (CID 10616101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).