[(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

C28H47N3O7 — CID 126573361

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-(diethylamino)ethylcarbamoyloxymethyl]azetidine-1-carboxylate
SMILESCCN(CC)CCNC(=O)OCC1CN(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/C28H47N3O7/c1-7-30(8-2)14-13-29-25(32)35-17-20-15-31(16-20)26(33)37-21-11-12-28(18-36-28)24(23(21)34-6)27(5)22(38-27)10-9-19(3)4/h9,20-24H,7-8,10-18H2,1-6H3,(H,29,32)/t21-,22-,23-,24-,27+,28+/m1/s1
InChIKeyYFDOZRMQCXJBFV-WUIGYTNCSA-N
MW537.70 g/mol
LogP3.20
Rot. Bonds12

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-(diethylamino)ethylcarbamoyloxymethyl]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-(diethylamino)ethylcarbamoyloxymethyl]azetidine-1-carboxylate (PubChem CID 126573361) has the molecular formula C28H47N3O7 and a molecular weight of 537.70 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-(diethylamino)ethylcarbamoyloxymethyl]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-(diethylamino)ethylcarbamoyloxymethyl]azetidine-1-carboxylate
PubChem CID126573361
Molecular FormulaC28H47N3O7
Molecular Weight537.70 g/mol
Exact Mass537.34
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-[2-(diethylamino)ethylcarbamoyloxymethyl]azetidine-1-carboxylate
SMILESCCN(CC)CCNC(=O)OCC1CN(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/C28H47N3O7/c1-7-30(8-2)14-13-29-25(32)35-17-20-15-31(16-20)26(33)37-21-11-12-28(18-36-28)24(23(21)34-6)27(5)22(38-27)10-9-19(3)4/h9,20-24H,7-8,10-18H2,1-6H3,(H,29,32)/t21-,22-,23-,24-,27+,28+/m1/s1
InChIKeyYFDOZRMQCXJBFV-WUIGYTNCSA-N
XLogP3.20
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(diethylamino)ethylcarbamoyloxymethyl]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-(diethylamino)ethylcarbamoyloxymethyl]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-(diethylamino)ethylcarbamoyloxymethyl]azetidine-1-carboxylate (CID 126573361) 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-(diethylamino)ethylcarbamoyloxymethyl]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-(diethylamino)ethylcarbamoyloxymethyl]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-(diethylamino)ethylcarbamoyloxymethyl]azetidine-1-carboxylate is CCN(CC)CCNC(=O)OCC1CN(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-[2-(diethylamino)ethylcarbamoyloxymethyl]azetidine-1-carboxylate?
The InChIKey is YFDOZRMQCXJBFV-WUIGYTNCSA-N. The full InChI is InChI=1S/C28H47N3O7/c1-7-30(8-2)14-13-29-25(32)35-17-20-15-31(16-20)26(33)37-21-11-12-28(18-36-28)24(23(21)34-6)27(5)22(38-27)10-9-19(3)4/h9,20-24H,7-8,10-18H2,1-6H3,(H,29,32)/t21-,22-,23-,24-,27+,28+/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-(diethylamino)ethylcarbamoyloxymethyl]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-(diethylamino)ethylcarbamoyloxymethyl]azetidine-1-carboxylate has a molecular weight of 537.70 g/mol, XLogP of 3.20, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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-(diethylamino)ethylcarbamoyloxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 126573361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).