[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate

C29H41NO6 — CID 157319517

IUPAC[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate
SMILESCO[C@@H]1[C@H](OC(=O)CCc2ccc(CC(=O)[C@H](C)N)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C29H41NO6/c1-18(2)6-12-24-28(4,36-24)27-26(33-5)23(14-15-29(27)17-34-29)35-25(32)13-11-20-7-9-21(10-8-20)16-22(31)19(3)30/h6-10,19,23-24,26-27H,11-17,30H2,1-5H3/t19-,23+,24+,26+,27+,28+,29-/m0/s1
InChIKeyFSSNREYHUWSMFI-RDMWGECTSA-N
MW499.65 g/mol
LogP3.70
Rot. Bonds11

About [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate

[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate (PubChem CID 157319517) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate
PubChem CID157319517
Molecular FormulaC29H41NO6
Molecular Weight499.65 g/mol
Exact Mass499.29
IUPAC Name[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate
SMILESCO[C@@H]1[C@H](OC(=O)CCc2ccc(CC(=O)[C@H](C)N)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C29H41NO6/c1-18(2)6-12-24-28(4,36-24)27-26(33-5)23(14-15-29(27)17-34-29)35-25(32)13-11-20-7-9-21(10-8-20)16-22(31)19(3)30/h6-10,19,23-24,26-27H,11-17,30H2,1-5H3/t19-,23+,24+,26+,27+,28+,29-/m0/s1
InChIKeyFSSNREYHUWSMFI-RDMWGECTSA-N
XLogP3.70
TPSA103.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 53.70
H-Bond Donors ≤ 51
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,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate?
The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate (CID 157319517) is [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate.
What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate?
The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate is CO[C@@H]1[C@H](OC(=O)CCc2ccc(CC(=O)[C@H](C)N)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-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate?
The InChIKey is FSSNREYHUWSMFI-RDMWGECTSA-N. The full InChI is InChI=1S/C29H41NO6/c1-18(2)6-12-24-28(4,36-24)27-26(33-5)23(14-15-29(27)17-34-29)35-25(32)13-11-20-7-9-21(10-8-20)16-22(31)19(3)30/h6-10,19,23-24,26-27H,11-17,30H2,1-5H3/t19-,23+,24+,26+,27+,28+,29-/m0/s1.
What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate?
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate has a molecular weight of 499.65 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[4-[(3S)-3-amino-2-oxobutyl]phenyl]propanoate is sourced from PubChem (CID 157319517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).