3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one

C24H33NO8 — CID 139600668

IUPAC3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1C)=C2OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H33NO8/c1-12-4-5-13(2)15(10-12)17-21(24(25-22(17)30)8-6-14(31-3)7-9-24)33-23-20(29)19(28)18(27)16(11-26)32-23/h4-5,10,14,16,18-20,23,26-29H,6-9,11H2,1-3H3,(H,25,30)
InChIKeyUZUGTDHNHPYPHX-UHFFFAOYSA-N
MW463.53 g/mol
LogP0.29
Rot. Bonds5

About 3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one

3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 139600668) has the molecular formula C24H33NO8 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID139600668
Molecular FormulaC24H33NO8
Molecular Weight463.53 g/mol
Exact Mass463.22
IUPAC Name3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1C)=C2OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H33NO8/c1-12-4-5-13(2)15(10-12)17-21(24(25-22(17)30)8-6-14(31-3)7-9-24)33-23-20(29)19(28)18(27)16(11-26)32-23/h4-5,10,14,16,18-20,23,26-29H,6-9,11H2,1-3H3,(H,25,30)
InChIKeyUZUGTDHNHPYPHX-UHFFFAOYSA-N
XLogP0.29
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one (CID 139600668) is 3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one is COC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1C)=C2OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is UZUGTDHNHPYPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO8/c1-12-4-5-13(2)15(10-12)17-21(24(25-22(17)30)8-6-14(31-3)7-9-24)33-23-20(29)19(28)18(27)16(11-26)32-23/h4-5,10,14,16,18-20,23,26-29H,6-9,11H2,1-3H3,(H,25,30).
What are the key properties of 3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one?
3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 463.53 g/mol, XLogP of 0.29, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-8-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 139600668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).