(6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C23H29NO5Si — CID 10884442

IUPAC(6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC(C)(C)[Si](O[C@H]1[C@H](O)[C@@H](O)CN2C(=O)OC[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)29-21-18-15-28-22(27)24(18)14-19(25)20(21)26/h4-13,18-21,25-26H,14-15H2,1-3H3/t18-,19+,20-,21-/m1/s1
InChIKeyRJRPWMIVEOZQFM-PLACYPQZSA-N
MW427.57 g/mol
LogP1.49
Rot. Bonds4

About (6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 10884442) has the molecular formula C23H29NO5Si and a molecular weight of 427.57 g/mol. Its IUPAC name is (6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID10884442
Molecular FormulaC23H29NO5Si
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name(6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC(C)(C)[Si](O[C@H]1[C@H](O)[C@@H](O)CN2C(=O)OC[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)29-21-18-15-28-22(27)24(18)14-19(25)20(21)26/h4-13,18-21,25-26H,14-15H2,1-3H3/t18-,19+,20-,21-/m1/s1
InChIKeyRJRPWMIVEOZQFM-PLACYPQZSA-N
XLogP1.49
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 10884442) is (6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CC(C)(C)[Si](O[C@H]1[C@H](O)[C@@H](O)CN2C(=O)OC[C@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is RJRPWMIVEOZQFM-PLACYPQZSA-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)29-21-18-15-28-22(27)24(18)14-19(25)20(21)26/h4-13,18-21,25-26H,14-15H2,1-3H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of (6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 427.57 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8R,8aR)-8-[tert-butyl(diphenyl)silyl]oxy-6,7-dihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 10884442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).