(5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C31H45NO5Si — CID 101386811

IUPAC(5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](COCc2ccccc2)[C@H](COCc2ccccc2)[C@@H]2COC(=O)N12
InChIInChI=1S/C31H45NO5Si/c1-23-26(21-37-38(5,6)31(2,3)4)27(19-34-17-24-13-9-7-10-14-24)28(29-22-36-30(33)32(23)29)20-35-18-25-15-11-8-12-16-25/h7-16,23,26-29H,17-22H2,1-6H3/t23-,26+,27+,28+,29+/m1/s1
InChIKeySFBGBVVNVHMNJQ-CABIFEKBSA-N
MW539.79 g/mol
LogP6.51
Rot. Bonds11

About (5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 101386811) has the molecular formula C31H45NO5Si and a molecular weight of 539.79 g/mol. Its IUPAC name is (5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID101386811
Molecular FormulaC31H45NO5Si
Molecular Weight539.79 g/mol
Exact Mass539.31
IUPAC Name(5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](COCc2ccccc2)[C@H](COCc2ccccc2)[C@@H]2COC(=O)N12
InChIInChI=1S/C31H45NO5Si/c1-23-26(21-37-38(5,6)31(2,3)4)27(19-34-17-24-13-9-7-10-14-24)28(29-22-36-30(33)32(23)29)20-35-18-25-15-11-8-12-16-25/h7-16,23,26-29H,17-22H2,1-6H3/t23-,26+,27+,28+,29+/m1/s1
InChIKeySFBGBVVNVHMNJQ-CABIFEKBSA-N
XLogP6.51
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.79
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

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Related Compounds

tert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 11578412
(1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one
CID 24767489
tert-butyl (2S,5S,6S)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-(phenylmethoxymethyl)-1-azaspiro[4.5]dec-9-ene-1-carboxylate
CID 101394724
(1R,8R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-6,7,8-tris(phenylmethoxy)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 134850317
benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134877439
benzyl (3aR,4R,6R,7S,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134923928
Tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 20800662
(2S,4R)-1-benzyloxycarbonyl-2-acetoxymethyl-4-t-butyldimethylsilyloxypyrrolidine
CID 56624892
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-trityloxybutan-2-yl]pyrrolidine-1-carboxylate
CID 57160586
benzyl (2S,4R)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 57932541
tert-butyl (2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate
CID 57968252
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 60010022

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 101386811) is (5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is C[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](COCc2ccccc2)[C@H](COCc2ccccc2)[C@@H]2COC(=O)N12.
What is the InChIKey of (5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is SFBGBVVNVHMNJQ-CABIFEKBSA-N. The full InChI is InChI=1S/C31H45NO5Si/c1-23-26(21-37-38(5,6)31(2,3)4)27(19-34-17-24-13-9-7-10-14-24)28(29-22-36-30(33)32(23)29)20-35-18-25-15-11-8-12-16-25/h7-16,23,26-29H,17-22H2,1-6H3/t23-,26+,27+,28+,29+/m1/s1.
What are the key properties of (5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 539.79 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R,8S,8aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-7,8-bis(phenylmethoxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 101386811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).