tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate

C16H31NO8 — CID 134931218

IUPACtert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
SMILESCOC(OC)[C@H](O)[C@H](O)[C@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO8/c1-15(2,3)25-14(21)17-9(8-24-16(17,4)5)10(18)11(19)12(20)13(22-6)23-7/h9-13,18-20H,8H2,1-7H3/t9-,10-,11-,12-/m1/s1
InChIKeyMEXBNNUBOJEKPG-DDHJBXDOSA-N
MW365.42 g/mol
LogP0.06
Rot. Bonds6

About tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 134931218) has the molecular formula C16H31NO8 and a molecular weight of 365.42 g/mol. Its IUPAC name is tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
PubChem CID134931218
Molecular FormulaC16H31NO8
Molecular Weight365.42 g/mol
Exact Mass365.20
IUPAC Nametert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
SMILESCOC(OC)[C@H](O)[C@H](O)[C@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO8/c1-15(2,3)25-14(21)17-9(8-24-16(17,4)5)10(18)11(19)12(20)13(22-6)23-7/h9-13,18-20H,8H2,1-7H3/t9-,10-,11-,12-/m1/s1
InChIKeyMEXBNNUBOJEKPG-DDHJBXDOSA-N
XLogP0.06
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
CID 118520791
tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25209602
tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)pent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25209605
tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134880949
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2S,3S)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 134931217
tert-butyl (4S)-4-[(1S,2S,3S)-3-hydroxy-1,2-bis(methoxymethoxy)pent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135012249
beta-L-Ribopyranose, 5-C-(3-((1,1-dimethylethoxy)carbonyl)-2,2-dimethyl-4-oxazolidinyl)-, 1,2,3,4-tetraacetate, (5R(R))-
CID 178237
Tert-butyl 2,2-dimethyl-4-(3,4,5,6-tetraacetyloxyoxan-2-yl)-1,3-oxazolidine-3-carboxylate
CID 178358
3-Propan-2-yl-5-(1,2,3,4-tetrahydroxybutyl)-1,3-oxazolidin-2-one
CID 13753594
3-Tert-butyl-5-(1,2,3,4-tetrahydroxybutyl)-1,3-oxazolidin-2-one
CID 13753596
(3aS,6R,6aS)-6-Hydroxy-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid tert-butyl ester
CID 57551958
tert-butyl (3'aR,4S,7'S)-7'-hydroxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-carboxylate
CID 58766038

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate (CID 134931218) is tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate is COC(OC)[C@H](O)[C@H](O)[C@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is MEXBNNUBOJEKPG-DDHJBXDOSA-N. The full InChI is InChI=1S/C16H31NO8/c1-15(2,3)25-14(21)17-9(8-24-16(17,4)5)10(18)11(19)12(20)13(22-6)23-7/h9-13,18-20H,8H2,1-7H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 365.42 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134931218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).