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

C18H20O4 — CID 78206128

IUPAC(8-methyl-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate
SMILESCC(=O)OC1CCC2C(=O)C(c3ccccc3)=COC2C1C
InChIInChI=1S/C18H20O4/c1-11-16(22-12(2)19)9-8-14-17(20)15(10-21-18(11)14)13-6-4-3-5-7-13/h3-7,10-11,14,16,18H,8-9H2,1-2H3
InChIKeyHZARVQRQUVBULZ-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.97
Rot. Bonds2

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

(8-methyl-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate (PubChem CID 78206128) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (8-methyl-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate.

Molecular Properties

Compound Name(8-methyl-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate
PubChem CID78206128
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(8-methyl-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate
SMILESCC(=O)OC1CCC2C(=O)C(c3ccccc3)=COC2C1C
InChIInChI=1S/C18H20O4/c1-11-16(22-12(2)19)9-8-14-17(20)15(10-21-18(11)14)13-6-4-3-5-7-13/h3-7,10-11,14,16,18H,8-9H2,1-2H3
InChIKeyHZARVQRQUVBULZ-UHFFFAOYSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

7-Hydroxy-8-methyl-3-[3-(trifluoromethyl)phenyl]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 85370530
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
[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
3-(4-Fluorophenyl)-7-propan-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78206139
3-(2-Fluorophenyl)-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78389717
(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 133569017
ethyl (2S,6R)-4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate
CID 6710214
Ethyl 4-oxo-2,6-bis(2-phenylethyl)oxane-3-carboxylate
CID 78420165
[(1R,2S,3S)-4-(2-oxo-4-phenylbutyl)-2,3-di(pentanoyloxy)cyclohexyl] pentanoate
CID 122664091

Frequently Asked Questions

What is the IUPAC name of (8-methyl-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate?
The IUPAC name of (8-methyl-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate (CID 78206128) is (8-methyl-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate.
What is the SMILES notation for (8-methyl-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate?
The canonical SMILES for (8-methyl-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate is CC(=O)OC1CCC2C(=O)C(c3ccccc3)=COC2C1C.
What is the InChIKey of (8-methyl-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate?
The InChIKey is HZARVQRQUVBULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-11-16(22-12(2)19)9-8-14-17(20)15(10-21-18(11)14)13-6-4-3-5-7-13/h3-7,10-11,14,16,18H,8-9H2,1-2H3.
What are the key properties of (8-methyl-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate?
(8-methyl-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate has a molecular weight of 300.35 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl) acetate is sourced from PubChem (CID 78206128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).