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

C17H14O4 — CID 1276783

IUPAC(1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one
SMILESCOc1ccc2c(c1)O[C@]1(C)O[C@@]1(c1ccccc1)C2=O
InChIInChI=1S/C17H14O4/c1-16-17(21-16,11-6-4-3-5-7-11)15(18)13-9-8-12(19-2)10-14(13)20-16/h3-10H,1-2H3/t16-,17+/m1/s1
InChIKeyVMRJIOUWFBJQSV-SJORKVTESA-N
MW282.30 g/mol
LogP2.91
Rot. Bonds2

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

(1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one (PubChem CID 1276783) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one.

Molecular Properties

Compound Name(1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one
PubChem CID1276783
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name(1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one
SMILESCOc1ccc2c(c1)O[C@]1(C)O[C@@]1(c1ccccc1)C2=O
InChIInChI=1S/C17H14O4/c1-16-17(21-16,11-6-4-3-5-7-11)15(18)13-9-8-12(19-2)10-14(13)20-16/h3-10H,1-2H3/t16-,17+/m1/s1
InChIKeyVMRJIOUWFBJQSV-SJORKVTESA-N
XLogP2.91
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.91
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

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CID 11826912
(1aS,7aR)-1a-ethyl-4-methoxy-7a-phenyloxireno[2,3-b]chromen-7-one
CID 102572256
1a-ethyl-4-methoxy-7a-(2-methoxyphenyl)oxireno[2,3-b]chromen-7-one
CID 10616101
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
(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
(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-methoxy-3-methylidenechromene-2,4-dione
CID 14090723
3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one
CID 70492081
7-methoxy-3-methyl-3-pyridin-3-yl-2H-chromen-4-one
CID 22033069

Frequently Asked Questions

What is the IUPAC name of (1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one?
The IUPAC name of (1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one (CID 1276783) is (1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one.
What is the SMILES notation for (1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one?
The canonical SMILES for (1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one is COc1ccc2c(c1)O[C@]1(C)O[C@@]1(c1ccccc1)C2=O.
What is the InChIKey of (1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one?
The InChIKey is VMRJIOUWFBJQSV-SJORKVTESA-N. The full InChI is InChI=1S/C17H14O4/c1-16-17(21-16,11-6-4-3-5-7-11)15(18)13-9-8-12(19-2)10-14(13)20-16/h3-10H,1-2H3/t16-,17+/m1/s1.
What are the key properties of (1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one?
(1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one has a molecular weight of 282.30 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7aS)-4-methoxy-1a-methyl-7a-phenyloxireno[2,3-b]chromen-7-one is sourced from PubChem (CID 1276783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).