(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one

C23H23NO4 — CID 58593155

IUPAC(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCc1ccc(C#Cc2ccc(CN3O[C@@H]([C@H](C)O)[C@H]4COC(=O)[C@H]43)cc2)cc1
InChIInChI=1S/C23H23NO4/c1-15-3-5-17(6-4-15)7-8-18-9-11-19(12-10-18)13-24-21-20(14-27-23(21)26)22(28-24)16(2)25/h3-6,9-12,16,20-22,25H,13-14H2,1-2H3/t16-,20-,21-,22-/m0/s1
InChIKeyFBFXZCWSBPKNEE-KPQYALRZSA-N
MW377.44 g/mol
LogP2.43
Rot. Bonds3

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

(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 58593155) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID58593155
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
SMILESCc1ccc(C#Cc2ccc(CN3O[C@@H]([C@H](C)O)[C@H]4COC(=O)[C@H]43)cc2)cc1
InChIInChI=1S/C23H23NO4/c1-15-3-5-17(6-4-15)7-8-18-9-11-19(12-10-18)13-24-21-20(14-27-23(21)26)22(28-24)16(2)25/h3-6,9-12,16,20-22,25H,13-14H2,1-2H3/t16-,20-,21-,22-/m0/s1
InChIKeyFBFXZCWSBPKNEE-KPQYALRZSA-N
XLogP2.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The IUPAC name of (3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 58593155) is (3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one.
What is the SMILES notation for (3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The canonical SMILES for (3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is Cc1ccc(C#Cc2ccc(CN3O[C@@H]([C@H](C)O)[C@H]4COC(=O)[C@H]43)cc2)cc1.
What is the InChIKey of (3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is FBFXZCWSBPKNEE-KPQYALRZSA-N. The full InChI is InChI=1S/C23H23NO4/c1-15-3-5-17(6-4-15)7-8-18-9-11-19(12-10-18)13-24-21-20(14-27-23(21)26)22(28-24)16(2)25/h3-6,9-12,16,20-22,25H,13-14H2,1-2H3/t16-,20-,21-,22-/m0/s1.
What are the key properties of (3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one has a molecular weight of 377.44 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one is sourced from PubChem (CID 58593155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).