[(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] 2-(4-chloroanilino)acetate

C24H32ClNO5 — CID 10275662

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] 2-(4-chloroanilino)acetate
SMILESCO[C@@H]1[C@H](OC(=O)CNc2ccc(Cl)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C24H32ClNO5/c1-15(2)5-10-19-23(3,31-19)22-21(28-4)18(11-12-24(22)14-29-24)30-20(27)13-26-17-8-6-16(25)7-9-17/h5-9,18-19,21-22,26H,10-14H2,1-4H3/t18-,19-,21-,22-,23-,24+/m1/s1
InChIKeyHVMIUFULKHRNOG-PITFWAOOSA-N
MW449.98 g/mol
LogP4.37
Rot. Bonds8

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] 2-(4-chloroanilino)acetate

[(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] 2-(4-chloroanilino)acetate (PubChem CID 10275662) has the molecular formula C24H32ClNO5 and a molecular weight of 449.98 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] 2-(4-chloroanilino)acetate.

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] 2-(4-chloroanilino)acetate
PubChem CID10275662
Molecular FormulaC24H32ClNO5
Molecular Weight449.98 g/mol
Exact Mass449.20
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] 2-(4-chloroanilino)acetate
SMILESCO[C@@H]1[C@H](OC(=O)CNc2ccc(Cl)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C24H32ClNO5/c1-15(2)5-10-19-23(3,31-19)22-21(28-4)18(11-12-24(22)14-29-24)30-20(27)13-26-17-8-6-16(25)7-9-17/h5-9,18-19,21-22,26H,10-14H2,1-4H3/t18-,19-,21-,22-,23-,24+/m1/s1
InChIKeyHVMIUFULKHRNOG-PITFWAOOSA-N
XLogP4.37
TPSA72.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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] 2-(4-chloroanilino)acetate?
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] 2-(4-chloroanilino)acetate (CID 10275662) 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] 2-(4-chloroanilino)acetate.
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] 2-(4-chloroanilino)acetate?
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] 2-(4-chloroanilino)acetate is CO[C@@H]1[C@H](OC(=O)CNc2ccc(Cl)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] 2-(4-chloroanilino)acetate?
The InChIKey is HVMIUFULKHRNOG-PITFWAOOSA-N. The full InChI is InChI=1S/C24H32ClNO5/c1-15(2)5-10-19-23(3,31-19)22-21(28-4)18(11-12-24(22)14-29-24)30-20(27)13-26-17-8-6-16(25)7-9-17/h5-9,18-19,21-22,26H,10-14H2,1-4H3/t18-,19-,21-,22-,23-,24+/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] 2-(4-chloroanilino)acetate?
[(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] 2-(4-chloroanilino)acetate has a molecular weight of 449.98 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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] 2-(4-chloroanilino)acetate is sourced from PubChem (CID 10275662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).