(2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid

C13H12F2O5 — CID 165488195

IUPAC(2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)C[C@@H](C(=O)O)[C@H](C(F)F)O2
InChIInChI=1S/C13H12F2O5/c1-19-13(18)6-2-3-9-7(4-6)5-8(12(16)17)10(20-9)11(14)15/h2-4,8,10-11H,5H2,1H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyYZYIBUHHGUBUOJ-PSASIEDQSA-N
MW286.23 g/mol
LogP1.74
Rot. Bonds3

About (2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid

(2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 165488195) has the molecular formula C13H12F2O5 and a molecular weight of 286.23 g/mol. Its IUPAC name is (2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
PubChem CID165488195
Molecular FormulaC13H12F2O5
Molecular Weight286.23 g/mol
Exact Mass286.07
IUPAC Name(2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)C[C@@H](C(=O)O)[C@H](C(F)F)O2
InChIInChI=1S/C13H12F2O5/c1-19-13(18)6-2-3-9-7(4-6)5-8(12(16)17)10(20-9)11(14)15/h2-4,8,10-11H,5H2,1H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyYZYIBUHHGUBUOJ-PSASIEDQSA-N
XLogP1.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid (CID 165488195) is (2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid is COC(=O)c1ccc2c(c1)C[C@@H](C(=O)O)[C@H](C(F)F)O2.
What is the InChIKey of (2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is YZYIBUHHGUBUOJ-PSASIEDQSA-N. The full InChI is InChI=1S/C13H12F2O5/c1-19-13(18)6-2-3-9-7(4-6)5-8(12(16)17)10(20-9)11(14)15/h2-4,8,10-11H,5H2,1H3,(H,16,17)/t8-,10-/m1/s1.
What are the key properties of (2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid?
(2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 286.23 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 165488195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).