3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid

C24H30O6 — CID 23267023

IUPAC3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid
SMILESCC1CCC2(OC2(C)C)C(CCC(=O)O)C1(C)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C24H30O6/c1-15-11-12-24(22(2,3)30-24)19(8-9-20(25)26)23(15,4)14-28-17-7-5-16-6-10-21(27)29-18(16)13-17/h5-7,10,13,15,19H,8-9,11-12,14H2,1-4H3,(H,25,26)
InChIKeyYMRLNOVONLFNJX-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.64
Rot. Bonds6

About 3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid

3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid (PubChem CID 23267023) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is 3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid
PubChem CID23267023
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid
SMILESCC1CCC2(OC2(C)C)C(CCC(=O)O)C1(C)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C24H30O6/c1-15-11-12-24(22(2,3)30-24)19(8-9-20(25)26)23(15,4)14-28-17-7-5-16-6-10-21(27)29-18(16)13-17/h5-7,10,13,15,19H,8-9,11-12,14H2,1-4H3,(H,25,26)
InChIKeyYMRLNOVONLFNJX-UHFFFAOYSA-N
XLogP4.64
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[(6-hydroxy-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one
CID 73241696
7-[[(1S,2R)-1,2,4a,5-tetramethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]chromen-2-one
CID 22333162
3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]-N-(3-hydroxypropyl)propanamide
CID 46219869
3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate
CID 23265627
7-[3-methyl-5-[(1R,2S,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enoxy]chromen-2-one
CID 162864199
ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate
CID 122148536
4-[(2S,3S,4R)-2,3,4-trimethyl-2-[(2-oxochromen-7-yl)oxymethyl]cyclohexylidene]pentanoate
CID 11874844
7-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethoxy]chromen-2-one
CID 58868616
7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 162934463
[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoate
CID 4203035
(Z)-2-methyl-3-[(2-oxochromen-7-yl)oxymethyl]-4-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-enoic acid
CID 163193804
7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one
CID 163057636

Frequently Asked Questions

What is the IUPAC name of 3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid?
The IUPAC name of 3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid (CID 23267023) is 3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid?
The canonical SMILES for 3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid is CC1CCC2(OC2(C)C)C(CCC(=O)O)C1(C)COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid?
The InChIKey is YMRLNOVONLFNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6/c1-15-11-12-24(22(2,3)30-24)19(8-9-20(25)26)23(15,4)14-28-17-7-5-16-6-10-21(27)29-18(16)13-17/h5-7,10,13,15,19H,8-9,11-12,14H2,1-4H3,(H,25,26).
What are the key properties of 3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid?
3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid has a molecular weight of 414.50 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid is sourced from PubChem (CID 23267023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).