(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

C25H40N2O5 — CID 154028168

IUPAC(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
SMILESCO[C@@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@@H]1[C@@]1(CN3CCCC3)CCN1C(=O)O)CO2
InChIInChI=1S/C25H40N2O5/c1-17(2)7-8-19-23(3,32-19)21-20(30-4)18(9-10-25(21)16-31-25)24(11-14-27(24)22(28)29)15-26-12-5-6-13-26/h7,18-21H,5-6,8-16H2,1-4H3,(H,28,29)/t18-,19+,20-,21+,23-,24-,25-/m0/s1
InChIKeyWVHRCAIVUNYPCK-MHFKKGHZSA-N
MW448.60 g/mol
LogP3.53
Rot. Bonds7

About (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

(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 (PubChem CID 154028168) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154028168
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Name(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
SMILESCO[C@@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@@H]1[C@@]1(CN3CCCC3)CCN1C(=O)O)CO2
InChIInChI=1S/C25H40N2O5/c1-17(2)7-8-19-23(3,32-19)21-20(30-4)18(9-10-25(21)16-31-25)24(11-14-27(24)22(28)29)15-26-12-5-6-13-26/h7,18-21H,5-6,8-16H2,1-4H3,(H,28,29)/t18-,19+,20-,21+,23-,24-,25-/m0/s1
InChIKeyWVHRCAIVUNYPCK-MHFKKGHZSA-N
XLogP3.53
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.53
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)-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 with MolForge

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Launch Full Analysis

Related Compounds

[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
[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
(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] 2,2-dimethylpropanoate
CID 58630479
acetyl chloride;(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-ol;[(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] acetate
CID 158266454
[(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-morpholin-4-ylethyl)azetidine-1-carboxylate
CID 126573394
[(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-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate
CID 126573439
(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
2-chloro-N-[(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]acetamide
CID 159132695
[(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
(2E,4E,6E,8E)-10-[[(3R,4R,5R,6S)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
CID 98126253

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@@H]1[C@@]1(CN3CCCC3)CCN1C(=O)O)CO2.
What is the InChIKey of (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?
The InChIKey is WVHRCAIVUNYPCK-MHFKKGHZSA-N. The full InChI is InChI=1S/C25H40N2O5/c1-17(2)7-8-19-23(3,32-19)21-20(30-4)18(9-10-25(21)16-31-25)24(11-14-27(24)22(28)29)15-26-12-5-6-13-26/h7,18-21H,5-6,8-16H2,1-4H3,(H,28,29)/t18-,19+,20-,21+,23-,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.60 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154028168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).