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

C18H20O4 — CID 78204786

IUPAC(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) propanoate
SMILESCCC(=O)OC1CCC2C(=O)C(c3ccccc3)=COC2C1
InChIInChI=1S/C18H20O4/c1-2-17(19)22-13-8-9-14-16(10-13)21-11-15(18(14)20)12-6-4-3-5-7-12/h3-7,11,13-14,16H,2,8-10H2,1H3
InChIKeyDGQGSKQRBXHVBJ-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.12
Rot. Bonds3

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

(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) propanoate (PubChem CID 78204786) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) propanoate.

Molecular Properties

Compound Name(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) propanoate
PubChem CID78204786
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) propanoate
SMILESCCC(=O)OC1CCC2C(=O)C(c3ccccc3)=COC2C1
InChIInChI=1S/C18H20O4/c1-2-17(19)22-13-8-9-14-16(10-13)21-11-15(18(14)20)12-6-4-3-5-7-12/h3-7,11,13-14,16H,2,8-10H2,1H3
InChIKeyDGQGSKQRBXHVBJ-UHFFFAOYSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.12
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) propanoate?
The IUPAC name of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) propanoate (CID 78204786) is (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) propanoate.
What is the SMILES notation for (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) propanoate?
The canonical SMILES for (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) propanoate is CCC(=O)OC1CCC2C(=O)C(c3ccccc3)=COC2C1.
What is the InChIKey of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) propanoate?
The InChIKey is DGQGSKQRBXHVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-2-17(19)22-13-8-9-14-16(10-13)21-11-15(18(14)20)12-6-4-3-5-7-12/h3-7,11,13-14,16H,2,8-10H2,1H3.
What are the key properties of (4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) propanoate?
(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) propanoate has a molecular weight of 300.35 g/mol, XLogP of 3.12, 3 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) propanoate is sourced from PubChem (CID 78204786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).