2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid

C18H20O5 — CID 76845099

IUPAC2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid
SMILESCC(OC1CCC2C(=O)C(c3ccccc3)=COC2C1)C(=O)O
InChIInChI=1S/C18H20O5/c1-11(18(20)21)23-13-7-8-14-16(9-13)22-10-15(17(14)19)12-5-3-2-4-6-12/h2-6,10-11,13-14,16H,7-9H2,1H3,(H,20,21)
InChIKeyLTNMHXYAOIZZOO-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.65
Rot. Bonds4

About 2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid

2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid (PubChem CID 76845099) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid
PubChem CID76845099
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid
SMILESCC(OC1CCC2C(=O)C(c3ccccc3)=COC2C1)C(=O)O
InChIInChI=1S/C18H20O5/c1-11(18(20)21)23-13-7-8-14-16(9-13)22-10-15(17(14)19)12-5-3-2-4-6-12/h2-6,10-11,13-14,16H,7-9H2,1H3,(H,20,21)
InChIKeyLTNMHXYAOIZZOO-UHFFFAOYSA-N
XLogP2.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid?
The IUPAC name of 2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid (CID 76845099) is 2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid?
The canonical SMILES for 2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid is CC(OC1CCC2C(=O)C(c3ccccc3)=COC2C1)C(=O)O.
What is the InChIKey of 2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid?
The InChIKey is LTNMHXYAOIZZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-11(18(20)21)23-13-7-8-14-16(9-13)22-10-15(17(14)19)12-5-3-2-4-6-12/h2-6,10-11,13-14,16H,7-9H2,1H3,(H,20,21).
What are the key properties of 2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid?
2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-7-yl)oxy]propanoic acid is sourced from PubChem (CID 76845099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).