tert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate

C24H39NO10 — CID 11179577

IUPACtert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](CC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C24H39NO10/c1-13-19(32-14(2)26)21(34-16(4)28)20(33-15(3)27)18(31-13)11-10-17-12-30-24(8,9)25(17)22(29)35-23(5,6)7/h13,17-21H,10-12H2,1-9H3/t13-,17+,18-,19+,20+,21+/m0/s1
InChIKeySXKQBBSTXQXJKM-DQRJTOMGSA-N
MW501.57 g/mol
LogP2.72
Rot. Bonds6

About tert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 11179577) has the molecular formula C24H39NO10 and a molecular weight of 501.57 g/mol. Its IUPAC name is tert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate
PubChem CID11179577
Molecular FormulaC24H39NO10
Molecular Weight501.57 g/mol
Exact Mass501.26
IUPAC Nametert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](CC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C24H39NO10/c1-13-19(32-14(2)26)21(34-16(4)28)20(33-15(3)27)18(31-13)11-10-17-12-30-24(8,9)25(17)22(29)35-23(5,6)7/h13,17-21H,10-12H2,1-9H3/t13-,17+,18-,19+,20+,21+/m0/s1
InChIKeySXKQBBSTXQXJKM-DQRJTOMGSA-N
XLogP2.72
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
CID 10635974
tert-butyl (4S)-4-[3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11071898
tert-butyl (4S)-4-but-3-enyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10923119
tert-butyl (4R)-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 101170002
tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 58893797
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4S)-4-[(Z)-4-fluoro-4-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58606454
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl 4-(4-ethoxy-4-oxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 137333252
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4R)-4-[(Z)-5-ethoxy-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100981189
tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23650636

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate (CID 11179577) is tert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](CC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)[C@H]1OC(C)=O.
What is the InChIKey of tert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is SXKQBBSTXQXJKM-DQRJTOMGSA-N. The full InChI is InChI=1S/C24H39NO10/c1-13-19(32-14(2)26)21(34-16(4)28)20(33-15(3)27)18(31-13)11-10-17-12-30-24(8,9)25(17)22(29)35-23(5,6)7/h13,17-21H,10-12H2,1-9H3/t13-,17+,18-,19+,20+,21+/m0/s1.
What are the key properties of tert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 501.57 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11179577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).