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

C23H25NO3 — CID 143170842

IUPAC(3aR,6aS)-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane
SMILESCC.Cc1ccc(C#Cc2ccc(CN3OC[C@H]4COC(=O)[C@H]43)cc2)cc1
InChIInChI=1S/C21H19NO3.C2H6/c1-15-2-4-16(5-3-15)6-7-17-8-10-18(11-9-17)12-22-20-19(14-25-22)13-24-21(20)23;1-2/h2-5,8-11,19-20H,12-14H2,1H3;1-2H3/t19-,20+;/m1./s1
InChIKeyINCBTPCIUOFWGP-FDOHDBATSA-N
MW363.46 g/mol
LogP3.71
Rot. Bonds2

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

(3aR,6aS)-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane (PubChem CID 143170842) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (3aR,6aS)-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane.

Molecular Properties

Compound Name(3aR,6aS)-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane
PubChem CID143170842
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(3aR,6aS)-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane
SMILESCC.Cc1ccc(C#Cc2ccc(CN3OC[C@H]4COC(=O)[C@H]43)cc2)cc1
InChIInChI=1S/C21H19NO3.C2H6/c1-15-2-4-16(5-3-15)6-7-17-8-10-18(11-9-17)12-22-20-19(14-25-22)13-24-21(20)23;1-2/h2-5,8-11,19-20H,12-14H2,1H3;1-2H3/t19-,20+;/m1./s1
InChIKeyINCBTPCIUOFWGP-FDOHDBATSA-N
XLogP3.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3aR,6aS)-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane?
The IUPAC name of (3aR,6aS)-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane (CID 143170842) is (3aR,6aS)-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane.
What is the SMILES notation for (3aR,6aS)-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane?
The canonical SMILES for (3aR,6aS)-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane is CC.Cc1ccc(C#Cc2ccc(CN3OC[C@H]4COC(=O)[C@H]43)cc2)cc1.
What is the InChIKey of (3aR,6aS)-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane?
The InChIKey is INCBTPCIUOFWGP-FDOHDBATSA-N. The full InChI is InChI=1S/C21H19NO3.C2H6/c1-15-2-4-16(5-3-15)6-7-17-8-10-18(11-9-17)12-22-20-19(14-25-22)13-24-21(20)23;1-2/h2-5,8-11,19-20H,12-14H2,1H3;1-2H3/t19-,20+;/m1./s1.
What are the key properties of (3aR,6aS)-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane?
(3aR,6aS)-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane has a molecular weight of 363.46 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane is sourced from PubChem (CID 143170842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).