[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate

C27H46N2O6 — CID 146543944

IUPAC[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate
SMILESCO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)N1CC[C@@H](CCN3CCOCC3)C1)CO2
InChIInChI=1S/C27H46N2O6/c1-20(2)9-15-33-26(3,4)24-23(31-5)22(6-10-27(24)19-34-27)35-25(30)29-12-8-21(18-29)7-11-28-13-16-32-17-14-28/h9,21-24H,6-8,10-19H2,1-5H3/t21-,22-,23-,24-,27+/m1/s1
InChIKeyBFCXUSJYZRDPKD-PMYGBKNJSA-N
MW494.67 g/mol
LogP3.49
Rot. Bonds9

About [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate

[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate (PubChem CID 146543944) has the molecular formula C27H46N2O6 and a molecular weight of 494.67 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate
PubChem CID146543944
Molecular FormulaC27H46N2O6
Molecular Weight494.67 g/mol
Exact Mass494.34
IUPAC Name[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate
SMILESCO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)N1CC[C@@H](CCN3CCOCC3)C1)CO2
InChIInChI=1S/C27H46N2O6/c1-20(2)9-15-33-26(3,4)24-23(31-5)22(6-10-27(24)19-34-27)35-25(30)29-12-8-21(18-29)7-11-28-13-16-32-17-14-28/h9,21-24H,6-8,10-19H2,1-5H3/t21-,22-,23-,24-,27+/m1/s1
InChIKeyBFCXUSJYZRDPKD-PMYGBKNJSA-N
XLogP3.49
TPSA73.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate?
The IUPAC name of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate (CID 146543944) is [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate is CO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)N1CC[C@@H](CCN3CCOCC3)C1)CO2.
What is the InChIKey of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate?
The InChIKey is BFCXUSJYZRDPKD-PMYGBKNJSA-N. The full InChI is InChI=1S/C27H46N2O6/c1-20(2)9-15-33-26(3,4)24-23(31-5)22(6-10-27(24)19-34-27)35-25(30)29-12-8-21(18-29)7-11-28-13-16-32-17-14-28/h9,21-24H,6-8,10-19H2,1-5H3/t21-,22-,23-,24-,27+/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate?
[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate has a molecular weight of 494.67 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 146543944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).