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

C29H37NO4Si — CID 58593172

IUPAC(3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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[Si](C)(C)C(C)(C)C)[C@H]4COC(=O)[C@H]43)cc2)cc1
InChIInChI=1S/C29H37NO4Si/c1-20-8-10-22(11-9-20)12-13-23-14-16-24(17-15-23)18-30-26-25(19-32-28(26)31)27(33-30)21(2)34-35(6,7)29(3,4)5/h8-11,14-17,21,25-27H,18-19H2,1-7H3/t21-,25-,26-,27-/m0/s1
InChIKeyNUKIIYLGJNJSGI-ZYEMSUIVSA-N
MW491.70 g/mol
LogP5.46
Rot. Bonds5

About (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (PubChem CID 58593172) has the molecular formula C29H37NO4Si and a molecular weight of 491.70 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
PubChem CID58593172
Molecular FormulaC29H37NO4Si
Molecular Weight491.70 g/mol
Exact Mass491.25
IUPAC Name(3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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[Si](C)(C)C(C)(C)C)[C@H]4COC(=O)[C@H]43)cc2)cc1
InChIInChI=1S/C29H37NO4Si/c1-20-8-10-22(11-9-20)12-13-23-14-16-24(17-15-23)18-30-26-25(19-32-28(26)31)27(33-30)21(2)34-35(6,7)29(3,4)5/h8-11,14-17,21,25-27H,18-19H2,1-7H3/t21-,25-,26-,27-/m0/s1
InChIKeyNUKIIYLGJNJSGI-ZYEMSUIVSA-N
XLogP5.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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-[tert-butyl(dimethyl)silyl]oxyethyl]-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-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one (CID 58593172) is (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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-[tert-butyl(dimethyl)silyl]oxyethyl]-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-[tert-butyl(dimethyl)silyl]oxyethyl]-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[Si](C)(C)C(C)(C)C)[C@H]4COC(=O)[C@H]43)cc2)cc1.
What is the InChIKey of (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one?
The InChIKey is NUKIIYLGJNJSGI-ZYEMSUIVSA-N. The full InChI is InChI=1S/C29H37NO4Si/c1-20-8-10-22(11-9-20)12-13-23-14-16-24(17-15-23)18-30-26-25(19-32-28(26)31)27(33-30)21(2)34-35(6,7)29(3,4)5/h8-11,14-17,21,25-27H,18-19H2,1-7H3/t21-,25-,26-,27-/m0/s1.
What are the key properties of (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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-[tert-butyl(dimethyl)silyl]oxyethyl]-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 491.70 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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 58593172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).