[(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-(3,3-dimethylbutan-2-ylamino)acetate

C24H41NO5 — CID 58680491

IUPAC[(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-(3,3-dimethylbutan-2-ylamino)acetate
SMILESCO[C@@H]1[C@H](OC(=O)CNC(C)C(C)(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)OC1CC=C(C)C
InChIInChI=1S/C24H41NO5/c1-15(2)9-10-18-23(7,30-18)21-20(27-8)17(11-12-24(21)14-28-24)29-19(26)13-25-16(3)22(4,5)6/h9,16-18,20-21,25H,10-14H2,1-8H3/t16?,17-,18?,20-,21-,23+,24+/m1/s1
InChIKeyBSDDMVVJYLDGQW-OHITUBDQSA-N
MW423.59 g/mol
LogP3.63
Rot. Bonds8

About [(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-(3,3-dimethylbutan-2-ylamino)acetate

[(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-(3,3-dimethylbutan-2-ylamino)acetate (PubChem CID 58680491) has the molecular formula C24H41NO5 and a molecular weight of 423.59 g/mol. Its IUPAC name is [(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-(3,3-dimethylbutan-2-ylamino)acetate.

Molecular Properties

Compound Name[(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-(3,3-dimethylbutan-2-ylamino)acetate
PubChem CID58680491
Molecular FormulaC24H41NO5
Molecular Weight423.59 g/mol
Exact Mass423.30
IUPAC Name[(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-(3,3-dimethylbutan-2-ylamino)acetate
SMILESCO[C@@H]1[C@H](OC(=O)CNC(C)C(C)(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)OC1CC=C(C)C
InChIInChI=1S/C24H41NO5/c1-15(2)9-10-18-23(7,30-18)21-20(27-8)17(11-12-24(21)14-28-24)29-19(26)13-25-16(3)22(4,5)6/h9,16-18,20-21,25H,10-14H2,1-8H3/t16?,17-,18?,20-,21-,23+,24+/m1/s1
InChIKeyBSDDMVVJYLDGQW-OHITUBDQSA-N
XLogP3.63
TPSA72.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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-(3,3-dimethylbutan-2-ylamino)acetate?
The IUPAC name of [(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-(3,3-dimethylbutan-2-ylamino)acetate (CID 58680491) is [(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-(3,3-dimethylbutan-2-ylamino)acetate.
What is the SMILES notation for [(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-(3,3-dimethylbutan-2-ylamino)acetate?
The canonical SMILES for [(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-(3,3-dimethylbutan-2-ylamino)acetate is CO[C@@H]1[C@H](OC(=O)CNC(C)C(C)(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)OC1CC=C(C)C.
What is the InChIKey of [(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-(3,3-dimethylbutan-2-ylamino)acetate?
The InChIKey is BSDDMVVJYLDGQW-OHITUBDQSA-N. The full InChI is InChI=1S/C24H41NO5/c1-15(2)9-10-18-23(7,30-18)21-20(27-8)17(11-12-24(21)14-28-24)29-19(26)13-25-16(3)22(4,5)6/h9,16-18,20-21,25H,10-14H2,1-8H3/t16?,17-,18?,20-,21-,23+,24+/m1/s1.
What are the key properties of [(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-(3,3-dimethylbutan-2-ylamino)acetate?
[(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-(3,3-dimethylbutan-2-ylamino)acetate has a molecular weight of 423.59 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-(3,3-dimethylbutan-2-ylamino)acetate is sourced from PubChem (CID 58680491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).