[(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-[3-(diethylamino)propyl]azetidine-1-carboxylate

C27H46N2O5 — CID 126573515

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-[3-(diethylamino)propyl]azetidine-1-carboxylate
SMILESCCN(CC)CCCC1CN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)C1
InChIInChI=1S/C27H46N2O5/c1-7-28(8-2)15-9-10-20-16-29(17-20)25(30)33-21-13-14-27(18-32-27)24(23(21)31-6)26(5)22(34-26)12-11-19(3)4/h11,20-24H,7-10,12-18H2,1-6H3/t21-,22-,23-,24-,26+,27+/m1/s1
InChIKeyPMNRCHVTVIYSKD-ZKESZXJYSA-N
MW478.67 g/mol
LogP4.25
Rot. Bonds11

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-[3-(diethylamino)propyl]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-[3-(diethylamino)propyl]azetidine-1-carboxylate (PubChem CID 126573515) has the molecular formula C27H46N2O5 and a molecular weight of 478.67 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-[3-(diethylamino)propyl]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-[3-(diethylamino)propyl]azetidine-1-carboxylate
PubChem CID126573515
Molecular FormulaC27H46N2O5
Molecular Weight478.67 g/mol
Exact Mass478.34
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-[3-(diethylamino)propyl]azetidine-1-carboxylate
SMILESCCN(CC)CCCC1CN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)C1
InChIInChI=1S/C27H46N2O5/c1-7-28(8-2)15-9-10-20-16-29(17-20)25(30)33-21-13-14-27(18-32-27)24(23(21)31-6)26(5)22(34-26)12-11-19(3)4/h11,20-24H,7-10,12-18H2,1-6H3/t21-,22-,23-,24-,26+,27+/m1/s1
InChIKeyPMNRCHVTVIYSKD-ZKESZXJYSA-N
XLogP4.25
TPSA67.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 54.25
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-[3-(diethylamino)propyl]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-[3-(diethylamino)propyl]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-[3-(diethylamino)propyl]azetidine-1-carboxylate (CID 126573515) 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-[3-(diethylamino)propyl]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-[3-(diethylamino)propyl]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-[3-(diethylamino)propyl]azetidine-1-carboxylate is CCN(CC)CCCC1CN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)C1.
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-[3-(diethylamino)propyl]azetidine-1-carboxylate?
The InChIKey is PMNRCHVTVIYSKD-ZKESZXJYSA-N. The full InChI is InChI=1S/C27H46N2O5/c1-7-28(8-2)15-9-10-20-16-29(17-20)25(30)33-21-13-14-27(18-32-27)24(23(21)31-6)26(5)22(34-26)12-11-19(3)4/h11,20-24H,7-10,12-18H2,1-6H3/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-[3-(diethylamino)propyl]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-[3-(diethylamino)propyl]azetidine-1-carboxylate has a molecular weight of 478.67 g/mol, XLogP of 4.25, 11 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-[3-(diethylamino)propyl]azetidine-1-carboxylate is sourced from PubChem (CID 126573515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).