(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate

C17H18O4 — CID 78206127

IUPAC(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate
SMILESCC(=O)OC1CCC2C(=O)C(c3ccccc3)=COC2C1
InChIInChI=1S/C17H18O4/c1-11(18)21-13-7-8-14-16(9-13)20-10-15(17(14)19)12-5-3-2-4-6-12/h2-6,10,13-14,16H,7-9H2,1H3
InChIKeyXQMKXAMBYAOSJL-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.73
Rot. Bonds2

About (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate

(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate (PubChem CID 78206127) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate.

Molecular Properties

Compound Name(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate
PubChem CID78206127
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate
SMILESCC(=O)OC1CCC2C(=O)C(c3ccccc3)=COC2C1
InChIInChI=1S/C17H18O4/c1-11(18)21-13-7-8-14-16(9-13)20-10-15(17(14)19)12-5-3-2-4-6-12/h2-6,10,13-14,16H,7-9H2,1H3
InChIKeyXQMKXAMBYAOSJL-UHFFFAOYSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-Dihydroxy-3-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73771032
7-Hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 85370530
Dantaxusin A
CID 10897412
6,7-Dihydroxy-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 76852784
(2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione
CID 163186212
(2R,7S,16R,17R)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione
CID 163187877
ethyl 2-methyl-4-oxo-2-(2-phenylethyl)-3H-pyran-5-carboxylate
CID 395041
ethyl (2R,3R,6S)-2,6-dibenzyl-4-oxooxane-3-carboxylate
CID 134930528
ethyl (2R,3R,6R)-2-benzyl-6-cyclohexyl-4-oxooxane-3-carboxylate
CID 134931069
methyl (2R,3S,4R,8aS)-3,4-diacetyloxy-2-(acetyloxymethyl)-5-phenyl-3,4,4a,7,8,8a-hexahydro-2H-chromene-8-carboxylate
CID 166447139
[6-Ethyl-3-(4-fluorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate
CID 74157460
3-(2-Fluorophenyl)-7-hydroxy-8-methyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 74667307

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate?
The IUPAC name of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate (CID 78206127) is (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate.
What is the SMILES notation for (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate?
The canonical SMILES for (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate is CC(=O)OC1CCC2C(=O)C(c3ccccc3)=COC2C1.
What is the InChIKey of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate?
The InChIKey is XQMKXAMBYAOSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-11(18)21-13-7-8-14-16(9-13)20-10-15(17(14)19)12-5-3-2-4-6-12/h2-6,10,13-14,16H,7-9H2,1H3.
What are the key properties of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate?
(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate has a molecular weight of 286.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate is sourced from PubChem (CID 78206127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).