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

C22H36N2O7 — CID 159036073

IUPAC[(3R,5S,6R)-4-[(3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCO[C@H]1C(C2(C)O[C@@H]2C/C=C(\C)CO)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)C(C)C)CO2
InChIInChI=1S/C22H36N2O7/c1-12(2)16(19(23)26)24-20(27)30-14-8-9-22(11-29-22)18(17(14)28-5)21(4)15(31-21)7-6-13(3)10-25/h6,12,14-18,25H,7-11H2,1-5H3,(H2,23,26)(H,24,27)/b13-6+/t14-,15-,16-,17-,18?,21?,22+/m1/s1
InChIKeyXVDQGGLGAFFNJF-JMCJLJBSSA-N
MW440.54 g/mol
LogP1.27
Rot. Bonds9

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

[(3R,5S,6R)-4-[(3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159036073) has the molecular formula C22H36N2O7 and a molecular weight of 440.54 g/mol. Its IUPAC name is [(3R,5S,6R)-4-[(3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3R,5S,6R)-4-[(3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID159036073
Molecular FormulaC22H36N2O7
Molecular Weight440.54 g/mol
Exact Mass440.25
IUPAC Name[(3R,5S,6R)-4-[(3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCO[C@H]1C(C2(C)O[C@@H]2C/C=C(\C)CO)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)C(C)C)CO2
InChIInChI=1S/C22H36N2O7/c1-12(2)16(19(23)26)24-20(27)30-14-8-9-22(11-29-22)18(17(14)28-5)21(4)15(31-21)7-6-13(3)10-25/h6,12,14-18,25H,7-11H2,1-5H3,(H2,23,26)(H,24,27)/b13-6+/t14-,15-,16-,17-,18?,21?,22+/m1/s1
InChIKeyXVDQGGLGAFFNJF-JMCJLJBSSA-N
XLogP1.27
TPSA135.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,5S,6R)-4-[(3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-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-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [(3R,5S,6R)-4-[(3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate (CID 159036073) is [(3R,5S,6R)-4-[(3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(3R,5S,6R)-4-[(3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [(3R,5S,6R)-4-[(3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate is CO[C@H]1C(C2(C)O[C@@H]2C/C=C(\C)CO)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)C(C)C)CO2.
What is the InChIKey of [(3R,5S,6R)-4-[(3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XVDQGGLGAFFNJF-JMCJLJBSSA-N. The full InChI is InChI=1S/C22H36N2O7/c1-12(2)16(19(23)26)24-20(27)30-14-8-9-22(11-29-22)18(17(14)28-5)21(4)15(31-21)7-6-13(3)10-25/h6,12,14-18,25H,7-11H2,1-5H3,(H2,23,26)(H,24,27)/b13-6+/t14-,15-,16-,17-,18?,21?,22+/m1/s1.
What are the key properties of [(3R,5S,6R)-4-[(3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate?
[(3R,5S,6R)-4-[(3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 440.54 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R)-4-[(3R)-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methyloxiran-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159036073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).