[(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate

C24H39NO6 — CID 10225079

IUPAC[(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate
SMILESCO[C@@H]1[C@H](OC(=O)CNC(C)(C)CC(C)=O)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C24H39NO6/c1-15(2)8-9-18-23(6,31-18)21-20(28-7)17(10-11-24(21)14-29-24)30-19(27)13-25-22(4,5)12-16(3)26/h8,17-18,20-21,25H,9-14H2,1-7H3/t17-,18-,20-,21-,23-,24+/m1/s1
InChIKeyFHZXBFTUQQYTLS-VJQMSDJISA-N
MW437.58 g/mol
LogP2.95
Rot. Bonds10

About [(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate

[(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate (PubChem CID 10225079) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is [(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate.

Molecular Properties

Compound Name[(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate
PubChem CID10225079
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Name[(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate
SMILESCO[C@@H]1[C@H](OC(=O)CNC(C)(C)CC(C)=O)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C24H39NO6/c1-15(2)8-9-18-23(6,31-18)21-20(28-7)17(10-11-24(21)14-29-24)30-19(27)13-25-22(4,5)12-16(3)26/h8,17-18,20-21,25H,9-14H2,1-7H3/t17-,18-,20-,21-,23-,24+/m1/s1
InChIKeyFHZXBFTUQQYTLS-VJQMSDJISA-N
XLogP2.95
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
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,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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate 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] 2-(tert-butylamino)acetate
CID 10294128
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-oxopropylamino)acetate
CID 23547015
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-[(2-methoxy-2-methylpropyl)amino]acetate
CID 23547012
[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
[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-[(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,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(pentan-3-ylamino)acetate
CID 10272948
[(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] 2-(2-methylprop-2-enylamino)acetate
CID 10135208
10-O-[(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] 1-O-methyl decanedioate
CID 88931311
[(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
methyl 2-[[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]oxy]-2-oxoethyl]amino]propanoate
CID 10273988
[(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-(2,2-dimethoxyethylamino)acetate
CID 163985525

Frequently Asked Questions

What is the IUPAC name of [(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate?
The IUPAC name of [(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate (CID 10225079) is [(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate.
What is the SMILES notation for [(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate?
The canonical SMILES for [(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate is CO[C@@H]1[C@H](OC(=O)CNC(C)(C)CC(C)=O)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of [(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate?
The InChIKey is FHZXBFTUQQYTLS-VJQMSDJISA-N. The full InChI is InChI=1S/C24H39NO6/c1-15(2)8-9-18-23(6,31-18)21-20(28-7)17(10-11-24(21)14-29-24)30-19(27)13-25-22(4,5)12-16(3)26/h8,17-18,20-21,25H,9-14H2,1-7H3/t17-,18-,20-,21-,23-,24+/m1/s1.
What are the key properties of [(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate?
[(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate has a molecular weight of 437.58 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 2-[(2-methyl-4-oxopentan-2-yl)amino]acetate is sourced from PubChem (CID 10225079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).