(1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one

C18H16O4 — CID 102572256

IUPAC(1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one
SMILESCC[C@@]12Oc3cc(OC)ccc3C(=O)[C@@]1(c1ccccc1)O2
InChIInChI=1S/C18H16O4/c1-3-17-18(22-17,12-7-5-4-6-8-12)16(19)14-10-9-13(20-2)11-15(14)21-17/h4-11H,3H2,1-2H3/t17-,18+/m0/s1
InChIKeySSHOOEUZKCHDPX-ZWKOTPCHSA-N
MW296.32 g/mol
LogP3.30
Rot. Bonds3

About (1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one

(1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one (PubChem CID 102572256) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one.

Molecular Properties

Compound Name(1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one
PubChem CID102572256
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one
SMILESCC[C@@]12Oc3cc(OC)ccc3C(=O)[C@@]1(c1ccccc1)O2
InChIInChI=1S/C18H16O4/c1-3-17-18(22-17,12-7-5-4-6-8-12)16(19)14-10-9-13(20-2)11-15(14)21-17/h4-11H,3H2,1-2H3/t17-,18+/m0/s1
InChIKeySSHOOEUZKCHDPX-ZWKOTPCHSA-N
XLogP3.30
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one
CID 10616101
(2S)-6-methoxy-2-[(2R)-6-methoxy-3-oxo-2-phenyl-1-benzofuran-2-yl]-2-phenyl-1-benzofuran-3-one
CID 11826912
(1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one
CID 1276783
2,2-dibromo-6-methoxy-1-benzofuran-3-one
CID 5325532
(2S)-2-(4-hydroxyphenyl)-7-methoxy-2-phenyl-3H-chromen-4-one
CID 150532948
7-methoxy-3'-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 3044476
4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
CID 91064588
8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
CID 102049944
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
(2S,3S)-6-methoxy-2-methyl-2-phenyl-1,3λ4-benzoxathiole 3-oxide
CID 134869649
7-methoxyspiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 82277925
(3S)-3-butyl-3-(hydroxymethyl)-7-methoxy-2H-chromen-4-one
CID 101115256

Frequently Asked Questions

What is the IUPAC name of (1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one?
The IUPAC name of (1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one (CID 102572256) is (1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one.
What is the SMILES notation for (1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one?
The canonical SMILES for (1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one is CC[C@@]12Oc3cc(OC)ccc3C(=O)[C@@]1(c1ccccc1)O2.
What is the InChIKey of (1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one?
The InChIKey is SSHOOEUZKCHDPX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H16O4/c1-3-17-18(22-17,12-7-5-4-6-8-12)16(19)14-10-9-13(20-2)11-15(14)21-17/h4-11H,3H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one?
(1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one has a molecular weight of 296.32 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one is sourced from PubChem (CID 102572256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).