[(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-piperidin-1-ylethyl)azetidine-1-carboxylate

C27H44N2O5 — CID 126573231

IUPAC[(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-piperidin-1-ylethyl)azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCCCC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C27H44N2O5/c1-19(2)8-9-22-26(3,34-22)24-23(31-4)21(10-12-27(24)18-32-27)33-25(30)29-16-20(17-29)11-15-28-13-6-5-7-14-28/h8,20-24H,5-7,9-18H2,1-4H3/t21-,22-,23-,24-,26+,27+/m1/s1
InChIKeyDNKMQUZGVKIQCR-ZKESZXJYSA-N
MW476.66 g/mol
LogP4.01
Rot. Bonds8

About [(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-piperidin-1-ylethyl)azetidine-1-carboxylate

[(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-piperidin-1-ylethyl)azetidine-1-carboxylate (PubChem CID 126573231) has the molecular formula C27H44N2O5 and a molecular weight of 476.66 g/mol. Its IUPAC name is [(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-piperidin-1-ylethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Name[(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-piperidin-1-ylethyl)azetidine-1-carboxylate
PubChem CID126573231
Molecular FormulaC27H44N2O5
Molecular Weight476.66 g/mol
Exact Mass476.33
IUPAC Name[(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-piperidin-1-ylethyl)azetidine-1-carboxylate
SMILESCO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCCCC3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C27H44N2O5/c1-19(2)8-9-22-26(3,34-22)24-23(31-4)21(10-12-27(24)18-32-27)33-25(30)29-16-20(17-29)11-15-28-13-6-5-7-14-28/h8,20-24H,5-7,9-18H2,1-4H3/t21-,22-,23-,24-,26+,27+/m1/s1
InChIKeyDNKMQUZGVKIQCR-ZKESZXJYSA-N
XLogP4.01
TPSA67.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-piperidin-1-ylethyl)azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-piperidin-1-ylethyl)azetidine-1-carboxylate?
The IUPAC name of [(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-piperidin-1-ylethyl)azetidine-1-carboxylate (CID 126573231) is [(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-piperidin-1-ylethyl)azetidine-1-carboxylate.
What is the SMILES notation for [(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-piperidin-1-ylethyl)azetidine-1-carboxylate?
The canonical SMILES for [(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-piperidin-1-ylethyl)azetidine-1-carboxylate is CO[C@@H]1[C@H](OC(=O)N2CC(CCN3CCCCC3)C2)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-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-piperidin-1-ylethyl)azetidine-1-carboxylate?
The InChIKey is DNKMQUZGVKIQCR-ZKESZXJYSA-N. The full InChI is InChI=1S/C27H44N2O5/c1-19(2)8-9-22-26(3,34-22)24-23(31-4)21(10-12-27(24)18-32-27)33-25(30)29-16-20(17-29)11-15-28-13-6-5-7-14-28/h8,20-24H,5-7,9-18H2,1-4H3/t21-,22-,23-,24-,26+,27+/m1/s1.
What are the key properties of [(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-piperidin-1-ylethyl)azetidine-1-carboxylate?
[(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-piperidin-1-ylethyl)azetidine-1-carboxylate has a molecular weight of 476.66 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 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,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-piperidin-1-ylethyl)azetidine-1-carboxylate is sourced from PubChem (CID 126573231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).