[(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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate

C34H49NO8 — CID 160896928

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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate
SMILESCO[C@@H]1[C@H](OC(=O)CCCc2ccc(NC(=O)COCC(=O)C(C)(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C34H49NO8/c1-22(2)11-16-27-33(6,43-27)31-30(39-7)25(17-18-34(31)21-41-34)42-29(38)10-8-9-23-12-14-24(15-13-23)35-28(37)20-40-19-26(36)32(3,4)5/h11-15,25,27,30-31H,8-10,16-21H2,1-7H3,(H,35,37)/t25-,27-,30-,31-,33+,34+/m1/s1
InChIKeySOZOJMBVYLCPGE-CBZBUGFESA-N
MW599.77 g/mol
LogP5.20
Rot. Bonds14

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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate

[(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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate (PubChem CID 160896928) has the molecular formula C34H49NO8 and a molecular weight of 599.77 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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate.

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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate
PubChem CID160896928
Molecular FormulaC34H49NO8
Molecular Weight599.77 g/mol
Exact Mass599.35
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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate
SMILESCO[C@@H]1[C@H](OC(=O)CCCc2ccc(NC(=O)COCC(=O)C(C)(C)C)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C34H49NO8/c1-22(2)11-16-27-33(6,43-27)31-30(39-7)25(17-18-34(31)21-41-34)42-29(38)10-8-9-23-12-14-24(15-13-23)35-28(37)20-40-19-26(36)32(3,4)5/h11-15,25,27,30-31H,8-10,16-21H2,1-7H3,(H,35,37)/t25-,27-,30-,31-,33+,34+/m1/s1
InChIKeySOZOJMBVYLCPGE-CBZBUGFESA-N
XLogP5.20
TPSA115.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 55.20
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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate 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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate?
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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate (CID 160896928) 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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate.
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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate?
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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate is CO[C@@H]1[C@H](OC(=O)CCCc2ccc(NC(=O)COCC(=O)C(C)(C)C)cc2)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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate?
The InChIKey is SOZOJMBVYLCPGE-CBZBUGFESA-N. The full InChI is InChI=1S/C34H49NO8/c1-22(2)11-16-27-33(6,43-27)31-30(39-7)25(17-18-34(31)21-41-34)42-29(38)10-8-9-23-12-14-24(15-13-23)35-28(37)20-40-19-26(36)32(3,4)5/h11-15,25,27,30-31H,8-10,16-21H2,1-7H3,(H,35,37)/t25-,27-,30-,31-,33+,34+/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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate?
[(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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate has a molecular weight of 599.77 g/mol, XLogP of 5.20, 14 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] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate is sourced from PubChem (CID 160896928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).