[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate

C22H36N2O6 — CID 89175860

IUPAC[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate
SMILESCO[C@H]1C(C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](NC=O)C(C)C)CO2
InChIInChI=1S/C22H36N2O6/c1-13(2)7-8-16-21(5,30-16)18-17(27-6)15(9-10-22(18)11-28-22)29-20(26)24-19(14(3)4)23-12-25/h7,12,14-19H,8-11H2,1-6H3,(H,23,25)(H,24,26)/t15-,16-,17-,18?,19-,21?,22+/m1/s1
InChIKeyUXJFNWGNXPSUOD-CFSGZJEQSA-N
MW424.54 g/mol
LogP2.52
Rot. Bonds9

About [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate

[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate (PubChem CID 89175860) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate.

Molecular Properties

Compound Name[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate
PubChem CID89175860
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Name[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate
SMILESCO[C@H]1C(C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](NC=O)C(C)C)CO2
InChIInChI=1S/C22H36N2O6/c1-13(2)7-8-16-21(5,30-16)18-17(27-6)15(9-10-22(18)11-28-22)29-20(26)24-19(14(3)4)23-12-25/h7,12,14-19H,8-11H2,1-6H3,(H,23,25)(H,24,26)/t15-,16-,17-,18?,19-,21?,22+/m1/s1
InChIKeyUXJFNWGNXPSUOD-CFSGZJEQSA-N
XLogP2.52
TPSA101.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate with MolForge

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Related Compounds

[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 10273058
methyl (2S)-2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoate
CID 10138104
[(4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 24890921
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
CID 6918653
methyl (2R)-2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-4-methylpentanoate
CID 44606825
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 76815730
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10228513
[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
CID 6517043
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate
CID 23547021
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2,2-dimethylpropanoate
CID 58630479
[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate
CID 58680456
[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58918899

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate?
The IUPAC name of [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate (CID 89175860) is [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate.
What is the SMILES notation for [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate?
The canonical SMILES for [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate is CO[C@H]1C(C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](NC=O)C(C)C)CO2.
What is the InChIKey of [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate?
The InChIKey is UXJFNWGNXPSUOD-CFSGZJEQSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-13(2)7-8-16-21(5,30-16)18-17(27-6)15(9-10-22(18)11-28-22)29-20(26)24-19(14(3)4)23-12-25/h7,12,14-19H,8-11H2,1-6H3,(H,23,25)(H,24,26)/t15-,16-,17-,18?,19-,21?,22+/m1/s1.
What are the key properties of [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate?
[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate has a molecular weight of 424.54 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate is sourced from PubChem (CID 89175860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).