4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid

C23H21NO6 — CID 58593216

IUPAC4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid
SMILESC[C@H](O)[C@@H]1ON(Cc2ccc(C#Cc3ccc(C(=O)O)cc3)cc2)[C@@H]2C(=O)OC[C@H]12
InChIInChI=1S/C23H21NO6/c1-14(25)21-19-13-29-23(28)20(19)24(30-21)12-17-6-4-15(5-7-17)2-3-16-8-10-18(11-9-16)22(26)27/h4-11,14,19-21,25H,12-13H2,1H3,(H,26,27)/t14-,19-,20-,21-/m0/s1
InChIKeyNRPMBQIVXKLFAI-CXTHYWKRSA-N
MW407.42 g/mol
LogP1.82
Rot. Bonds4

About 4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid

4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid (PubChem CID 58593216) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is 4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid
PubChem CID58593216
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid
SMILESC[C@H](O)[C@@H]1ON(Cc2ccc(C#Cc3ccc(C(=O)O)cc3)cc2)[C@@H]2C(=O)OC[C@H]12
InChIInChI=1S/C23H21NO6/c1-14(25)21-19-13-29-23(28)20(19)24(30-21)12-17-6-4-15(5-7-17)2-3-16-8-10-18(11-9-16)22(26)27/h4-11,14,19-21,25H,12-13H2,1H3,(H,26,27)/t14-,19-,20-,21-/m0/s1
InChIKeyNRPMBQIVXKLFAI-CXTHYWKRSA-N
XLogP1.82
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid (CID 58593216) is 4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid is C[C@H](O)[C@@H]1ON(Cc2ccc(C#Cc3ccc(C(=O)O)cc3)cc2)[C@@H]2C(=O)OC[C@H]12.
What is the InChIKey of 4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid?
The InChIKey is NRPMBQIVXKLFAI-CXTHYWKRSA-N. The full InChI is InChI=1S/C23H21NO6/c1-14(25)21-19-13-29-23(28)20(19)24(30-21)12-17-6-4-15(5-7-17)2-3-16-8-10-18(11-9-16)22(26)27/h4-11,14,19-21,25H,12-13H2,1H3,(H,26,27)/t14-,19-,20-,21-/m0/s1.
What are the key properties of 4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid?
4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid has a molecular weight of 407.42 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]methyl]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 58593216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).