(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C20H22F13NO9 — CID 11845514

IUPAC(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C(=O)O)=C[C@@H]1O
InChIInChI=1S/C20H22F13NO9/c1-7(35)34-11-8(36)4-10(14(39)40)43-13(11)12(38)9(37)5-42-6-41-3-2-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h4,8-9,11-13,36-38H,2-3,5-6H2,1H3,(H,34,35)(H,39,40)/t8-,9+,11+,12+,13+/m0/s1
InChIKeyPVBVCQQXSMHIRT-IINAIABHSA-N
MW667.37 g/mol
LogP2.06
Rot. Bonds15

About (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 11845514) has the molecular formula C20H22F13NO9 and a molecular weight of 667.37 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID11845514
Molecular FormulaC20H22F13NO9
Molecular Weight667.37 g/mol
Exact Mass667.11
IUPAC Name(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C(=O)O)=C[C@@H]1O
InChIInChI=1S/C20H22F13NO9/c1-7(35)34-11-8(36)4-10(14(39)40)43-13(11)12(38)9(37)5-42-6-41-3-2-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h4,8-9,11-13,36-38H,2-3,5-6H2,1H3,(H,34,35)(H,39,40)/t8-,9+,11+,12+,13+/m0/s1
InChIKeyPVBVCQQXSMHIRT-IINAIABHSA-N
XLogP2.06
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.37
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 11845514) is (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C(=O)O)=C[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is PVBVCQQXSMHIRT-IINAIABHSA-N. The full InChI is InChI=1S/C20H22F13NO9/c1-7(35)34-11-8(36)4-10(14(39)40)43-13(11)12(38)9(37)5-42-6-41-3-2-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h4,8-9,11-13,36-38H,2-3,5-6H2,1H3,(H,34,35)(H,39,40)/t8-,9+,11+,12+,13+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 667.37 g/mol, XLogP of 2.06, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethoxy)propyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 11845514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).