4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid

C24H30O8 — CID 162736993

IUPAC4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)C1CC2OC23C2(C)CCC4=C(COC4=O)C2CC2OC23C1OC(=O)CCC(=O)O
InChIInChI=1S/C24H30O8/c1-11(2)13-8-17-24(32-17)22(3)7-6-12-14(10-29-21(12)28)15(22)9-16-23(24,31-16)20(13)30-19(27)5-4-18(25)26/h11,13,15-17,20H,4-10H2,1-3H3,(H,25,26)
InChIKeyLMHVDTFJNYFCOX-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.39
Rot. Bonds5

About 4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid

4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid (PubChem CID 162736993) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid
PubChem CID162736993
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)C1CC2OC23C2(C)CCC4=C(COC4=O)C2CC2OC23C1OC(=O)CCC(=O)O
InChIInChI=1S/C24H30O8/c1-11(2)13-8-17-24(32-17)22(3)7-6-12-14(10-29-21(12)28)15(22)9-16-23(24,31-16)20(13)30-19(27)5-4-18(25)26/h11,13,15-17,20H,4-10H2,1-3H3,(H,25,26)
InChIKeyLMHVDTFJNYFCOX-UHFFFAOYSA-N
XLogP2.39
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

[(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate
CID 156574539
(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
CID 89249934
4-[[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-prop-1-en-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid
CID 170240214
2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid
CID 131875570
[(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate
CID 170238232
sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate
CID 74083270
[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] pentanoate
CID 170238231
[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] undecanoate
CID 164627217
[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] heptanoate
CID 170238219
4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid
CID 170240297
2,2-dimethyl-4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid
CID 156848903
4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 174135251

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid (CID 162736993) is 4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid is CC(C)C1CC2OC23C2(C)CCC4=C(COC4=O)C2CC2OC23C1OC(=O)CCC(=O)O.
What is the InChIKey of 4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid?
The InChIKey is LMHVDTFJNYFCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O8/c1-11(2)13-8-17-24(32-17)22(3)7-6-12-14(10-29-21(12)28)15(22)9-16-23(24,31-16)20(13)30-19(27)5-4-18(25)26/h11,13,15-17,20H,4-10H2,1-3H3,(H,25,26).
What are the key properties of 4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid?
4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid has a molecular weight of 446.50 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 162736993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).