(2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid

C27H46N2O5 — CID 154028189

IUPAC(2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid
SMILESCCN(CC)CC[C@@H]1CCN(C(=O)O)[C@H]1[C@H]1CCC2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@H]1OC
InChIInChI=1S/C27H46N2O5/c1-7-28(8-2)15-12-19-13-16-29(25(30)31)22(19)20-11-14-27(17-33-27)24(23(20)32-6)26(5)21(34-26)10-9-18(3)4/h9,19-24H,7-8,10-17H2,1-6H3,(H,30,31)/t19-,20-,21-,22-,23+,24-,26+,27?/m1/s1
InChIKeyIRVZCLFASXXEGR-UONDTVPUSA-N
MW478.67 g/mol
LogP4.41
Rot. Bonds10

About (2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid

(2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid (PubChem CID 154028189) has the molecular formula C27H46N2O5 and a molecular weight of 478.67 g/mol. Its IUPAC name is (2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid
PubChem CID154028189
Molecular FormulaC27H46N2O5
Molecular Weight478.67 g/mol
Exact Mass478.34
IUPAC Name(2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid
SMILESCCN(CC)CC[C@@H]1CCN(C(=O)O)[C@H]1[C@H]1CCC2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@H]1OC
InChIInChI=1S/C27H46N2O5/c1-7-28(8-2)15-12-19-13-16-29(25(30)31)22(19)20-11-14-27(17-33-27)24(23(20)32-6)26(5)21(34-26)10-9-18(3)4/h9,19-24H,7-8,10-17H2,1-6H3,(H,30,31)/t19-,20-,21-,22-,23+,24-,26+,27?/m1/s1
InChIKeyIRVZCLFASXXEGR-UONDTVPUSA-N
XLogP4.41
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

[(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] (2S)-2-[2-(diethylamino)ethyl]pyrrolidine-1-carboxylate
CID 126580766
[(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] (2S)-2-(diethylaminomethyl)pyrrolidine-1-carboxylate
CID 126580692
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-piperidin-1-ylcarbamate
CID 14988889
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate
CID 123416256
(3R,4S,5R)-5-methoxy-6-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octane
CID 88931531
[(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] 3-[2-(diethylamino)ethylcarbamoyloxymethyl]azetidine-1-carboxylate
CID 126573361
(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]-2-(pyrrolidin-1-ylmethyl)azetidine-1-carboxylic acid
CID 154028168
[(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
(2-chloroacetyl)-[(3R,4R,5S,6R)-5-methoxy-4-[(2R,3S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamic acid
CID 126969769
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-6-prop-1-en-2-yloxy-1-oxaspiro[2.5]octane
CID 143815019
[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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid (CID 154028189) is (2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid is CCN(CC)CC[C@@H]1CCN(C(=O)O)[C@H]1[C@H]1CCC2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@H]1OC.
What is the InChIKey of (2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid?
The InChIKey is IRVZCLFASXXEGR-UONDTVPUSA-N. The full InChI is InChI=1S/C27H46N2O5/c1-7-28(8-2)15-12-19-13-16-29(25(30)31)22(19)20-11-14-27(17-33-27)24(23(20)32-6)26(5)21(34-26)10-9-18(3)4/h9,19-24H,7-8,10-17H2,1-6H3,(H,30,31)/t19-,20-,21-,22-,23+,24-,26+,27?/m1/s1.
What are the key properties of (2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid?
(2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid has a molecular weight of 478.67 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[2-(diethylamino)ethyl]-2-[(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]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154028189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).