[(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] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate

C26H35NO6S — CID 158838101

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] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate
SMILESCO[C@@H]1[C@H](OC(=O)CC(=O)CSc2ccc(N)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C26H35NO6S/c1-16(2)5-10-21-25(3,33-21)24-23(30-4)20(11-12-26(24)15-31-26)32-22(29)13-18(28)14-34-19-8-6-17(27)7-9-19/h5-9,20-21,23-24H,10-15,27H2,1-4H3/t20-,21-,23-,24-,25-,26+/m1/s1
InChIKeyCKEUZKUKNLHVCJ-ZKBIWYDVSA-N
MW489.63 g/mol
LogP3.94
Rot. Bonds10

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] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate

[(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] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate (PubChem CID 158838101) has the molecular formula C26H35NO6S and a molecular weight of 489.63 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] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate.

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] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate
PubChem CID158838101
Molecular FormulaC26H35NO6S
Molecular Weight489.63 g/mol
Exact Mass489.22
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] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate
SMILESCO[C@@H]1[C@H](OC(=O)CC(=O)CSc2ccc(N)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C26H35NO6S/c1-16(2)5-10-21-25(3,33-21)24-23(30-4)20(11-12-26(24)15-31-26)32-22(29)13-18(28)14-34-19-8-6-17(27)7-9-19/h5-9,20-21,23-24H,10-15,27H2,1-4H3/t20-,21-,23-,24-,25-,26+/m1/s1
InChIKeyCKEUZKUKNLHVCJ-ZKBIWYDVSA-N
XLogP3.94
TPSA103.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate?
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] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate (CID 158838101) 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] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate.
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] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate?
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] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate is CO[C@@H]1[C@H](OC(=O)CC(=O)CSc2ccc(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] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate?
The InChIKey is CKEUZKUKNLHVCJ-ZKBIWYDVSA-N. The full InChI is InChI=1S/C26H35NO6S/c1-16(2)5-10-21-25(3,33-21)24-23(30-4)20(11-12-26(24)15-31-26)32-22(29)13-18(28)14-34-19-8-6-17(27)7-9-19/h5-9,20-21,23-24H,10-15,27H2,1-4H3/t20-,21-,23-,24-,25-,26+/m1/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] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate?
[(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] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate has a molecular weight of 489.63 g/mol, XLogP of 3.94, 10 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-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-(4-aminophenyl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 158838101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).