[(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate

C22H36N2O8 — CID 158143747

IUPAC[(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCO[C@H]1C(C2(C)O[C@@H]2C[C@@H]2OC2(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)C(C)(C)O)CO2
InChIInChI=1S/C22H36N2O8/c1-19(2,27)16(17(23)25)24-18(26)30-11-7-8-22(10-29-22)15(14(11)28-6)21(5)13(32-21)9-12-20(3,4)31-12/h11-16,27H,7-10H2,1-6H3,(H2,23,25)(H,24,26)/t11-,12+,13-,14-,15?,16+,21?,22+/m1/s1
InChIKeyCTTGKZJUGYVDAB-WTGULNJDSA-N
MW456.54 g/mol
LogP0.62
Rot. Bonds8

About [(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate

[(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158143747) has the molecular formula C22H36N2O8 and a molecular weight of 456.54 g/mol. Its IUPAC name is [(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID158143747
Molecular FormulaC22H36N2O8
Molecular Weight456.54 g/mol
Exact Mass456.25
IUPAC Name[(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCO[C@H]1C(C2(C)O[C@@H]2C[C@@H]2OC2(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)C(C)(C)O)CO2
InChIInChI=1S/C22H36N2O8/c1-19(2,27)16(17(23)25)24-18(26)30-11-7-8-22(10-29-22)15(14(11)28-6)21(5)13(32-21)9-12-20(3,4)31-12/h11-16,27H,7-10H2,1-6H3,(H2,23,25)(H,24,26)/t11-,12+,13-,14-,15?,16+,21?,22+/m1/s1
InChIKeyCTTGKZJUGYVDAB-WTGULNJDSA-N
XLogP0.62
TPSA148.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate (CID 158143747) is [(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate is CO[C@H]1C(C2(C)O[C@@H]2C[C@@H]2OC2(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)C(C)(C)O)CO2.
What is the InChIKey of [(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CTTGKZJUGYVDAB-WTGULNJDSA-N. The full InChI is InChI=1S/C22H36N2O8/c1-19(2,27)16(17(23)25)24-18(26)30-11-7-8-22(10-29-22)15(14(11)28-6)21(5)13(32-21)9-12-20(3,4)31-12/h11-16,27H,7-10H2,1-6H3,(H2,23,25)(H,24,26)/t11-,12+,13-,14-,15?,16+,21?,22+/m1/s1.
What are the key properties of [(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate?
[(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 456.54 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R)-4-[(3R)-3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158143747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).