tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate

C26H31NO7 — CID 10528318

IUPACtert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2CC(=O)ON12
InChIInChI=1S/C26H31NO7/c1-26(2,3)33-25(29)24-27-20(14-22(28)34-27)23(31-16-19-12-8-5-9-13-19)21(32-24)17-30-15-18-10-6-4-7-11-18/h4-13,20-21,23-24H,14-17H2,1-3H3/t20-,21+,23-,24-/m0/s1
InChIKeyKGGXJRVWNKQVPK-DVKRWUGUSA-N
MW469.53 g/mol
LogP3.39
Rot. Bonds8

About tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate

tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate (PubChem CID 10528318) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate
PubChem CID10528318
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Nametert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2CC(=O)ON12
InChIInChI=1S/C26H31NO7/c1-26(2,3)33-25(29)24-27-20(14-22(28)34-27)23(31-16-19-12-8-5-9-13-19)21(32-24)17-30-15-18-10-6-4-7-11-18/h4-13,20-21,23-24H,14-17H2,1-3H3/t20-,21+,23-,24-/m0/s1
InChIKeyKGGXJRVWNKQVPK-DVKRWUGUSA-N
XLogP3.39
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate with MolForge

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Related Compounds

(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 12033959
(7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione
CID 146164453
ethyl (2R,3aR,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467125
ethyl (2S,3aS,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467127
butyl (3aS,4S,5R,7R)-1-methyl-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-pyrazolo[1,5-c][1,3]oxazine-7-carboxylate
CID 11113636
methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate
CID 11121806
methyl (2S,3aS,4S,5R,6R,7S)-7-(2-methoxy-2-oxoethyl)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 11734522
(3aR,4R,5S,7R)-5-methyl-4-phenylmethoxy-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 12033960
methyl 2-[(5S,6S,7S)-3-oxo-6-phenylmethoxy-4-oxa-1-azabicyclo[3.2.1]octan-7-yl]acetate
CID 23247560
[(3aS,6S,7R,7aR)-4-benzyl-2-oxo-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-6-yl] acetate
CID 101040078
(3aS,4S,5R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 101194326
(3aS,4S,5R,7S)-7-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 101194328

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate?
The IUPAC name of tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate (CID 10528318) is tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate?
The canonical SMILES for tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate is CC(C)(C)OC(=O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2CC(=O)ON12.
What is the InChIKey of tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate?
The InChIKey is KGGXJRVWNKQVPK-DVKRWUGUSA-N. The full InChI is InChI=1S/C26H31NO7/c1-26(2,3)33-25(29)24-27-20(14-22(28)34-27)23(31-16-19-12-8-5-9-13-19)21(32-24)17-30-15-18-10-6-4-7-11-18/h4-13,20-21,23-24H,14-17H2,1-3H3/t20-,21+,23-,24-/m0/s1.
What are the key properties of tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate?
tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate has a molecular weight of 469.53 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S,5R,7S)-2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazine-7-carboxylate is sourced from PubChem (CID 10528318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).