(3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one

C23H29NO5Si — CID 56648829

IUPAC(3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one
SMILESCC(C)(C)[Si](OC[C@@H](O)[C@H]1NO[C@@H]2CC(=O)O[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO5Si/c1-23(2,3)30(16-10-6-4-7-11-16,17-12-8-5-9-13-17)27-15-18(25)21-22-19(29-24-21)14-20(26)28-22/h4-13,18-19,21-22,24-25H,14-15H2,1-3H3/t18-,19-,21-,22+/m1/s1
InChIKeyQSCPBCBEAURUBB-CZAYHTPWSA-N
MW427.57 g/mol
LogP1.51
Rot. Bonds6

About (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one

(3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one (PubChem CID 56648829) has the molecular formula C23H29NO5Si and a molecular weight of 427.57 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one.

Molecular Properties

Compound Name(3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one
PubChem CID56648829
Molecular FormulaC23H29NO5Si
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name(3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one
SMILESCC(C)(C)[Si](OC[C@@H](O)[C@H]1NO[C@@H]2CC(=O)O[C@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H29NO5Si/c1-23(2,3)30(16-10-6-4-7-11-16,17-12-8-5-9-13-17)27-15-18(25)21-22-19(29-24-21)14-20(26)28-22/h4-13,18-19,21-22,24-25H,14-15H2,1-3H3/t18-,19-,21-,22+/m1/s1
InChIKeyQSCPBCBEAURUBB-CZAYHTPWSA-N
XLogP1.51
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one with MolForge

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Related Compounds

tert-butyl (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-oxo-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazole-2-carboxylate
CID 56648828
(3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2-methyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 56648830
(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2R,3R)-3-hydroxy-5-oxooxolan-2-yl]-3-methyl-1,3-oxazolidin-2-one
CID 56648925

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one?
The IUPAC name of (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one (CID 56648829) is (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one.
What is the SMILES notation for (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one?
The canonical SMILES for (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one is CC(C)(C)[Si](OC[C@@H](O)[C@H]1NO[C@@H]2CC(=O)O[C@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one?
The InChIKey is QSCPBCBEAURUBB-CZAYHTPWSA-N. The full InChI is InChI=1S/C23H29NO5Si/c1-23(2,3)30(16-10-6-4-7-11-16,17-12-8-5-9-13-17)27-15-18(25)21-22-19(29-24-21)14-20(26)28-22/h4-13,18-19,21-22,24-25H,14-15H2,1-3H3/t18-,19-,21-,22+/m1/s1.
What are the key properties of (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one?
(3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one has a molecular weight of 427.57 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-3-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-3,3a,6,6a-tetrahydro-2H-furo[2,3-d][1,2]oxazol-5-one is sourced from PubChem (CID 56648829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).