1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate

C41H48O16 — CID 123763684

IUPAC1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate
SMILESCCC(C)(CC(C)C(=O)OCCOC(=O)COc1ccc2oc(=O)ccc2c1)C(=O)OC.CCC(C)C(=O)OCCOC(=O)COc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C23H28O9.C18H20O7/c1-5-23(3,22(27)28-4)13-15(2)21(26)30-11-10-29-20(25)14-31-17-7-8-18-16(12-17)6-9-19(24)32-18;1-3-12(2)18(21)23-9-8-22-17(20)11-24-14-5-6-15-13(10-14)4-7-16(19)25-15/h6-9,12,15H,5,10-11,13-14H2,1-4H3;4-7,10,12H,3,8-9,11H2,1-2H3
InChIKeyGWFPWFGQIXILFG-UHFFFAOYSA-N
MW796.82 g/mol
LogP5.18
Rot. Bonds19

About 1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate

1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate (PubChem CID 123763684) has the molecular formula C41H48O16 and a molecular weight of 796.82 g/mol. Its IUPAC name is 1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate.

Molecular Properties

Compound Name1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate
PubChem CID123763684
Molecular FormulaC41H48O16
Molecular Weight796.82 g/mol
Exact Mass796.29
IUPAC Name1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate
SMILESCCC(C)(CC(C)C(=O)OCCOC(=O)COc1ccc2oc(=O)ccc2c1)C(=O)OC.CCC(C)C(=O)OCCOC(=O)COc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C23H28O9.C18H20O7/c1-5-23(3,22(27)28-4)13-15(2)21(26)30-11-10-29-20(25)14-31-17-7-8-18-16(12-17)6-9-19(24)32-18;1-3-12(2)18(21)23-9-8-22-17(20)11-24-14-5-6-15-13(10-14)4-7-16(19)25-15/h6-9,12,15H,5,10-11,13-14H2,1-4H3;4-7,10,12H,3,8-9,11H2,1-2H3
InChIKeyGWFPWFGQIXILFG-UHFFFAOYSA-N
XLogP5.18
TPSA210.38 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.82
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate with MolForge

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Related Compounds

methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate
CID 58420956
6-(2-oxobutoxy)chromen-2-one
CID 90326922
6-(2-oxopropoxy)chromen-2-one
CID 58420964
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
6-(2-hydroxyethoxy)chromen-2-one
CID 89388659
N-[(2S)-butan-2-yl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 2705066
(6-methoxynaphthalen-2-yl)methyl 2-(2-oxochromen-7-yl)oxyacetate
CID 55554307
2-methyl-N-(2-oxochromen-6-yl)butanamide
CID 47294321
methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate
CID 8882388
6-phenacyloxychromen-2-one
CID 127037717
N-hydroxy-6-(2-oxochromen-6-yl)oxyhexanamide
CID 86580851
methyl 2-[6-(2-methoxy-2-oxoethoxy)naphthalen-2-yl]propanoate
CID 59253984

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate?
The IUPAC name of 1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate (CID 123763684) is 1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate.
What is the SMILES notation for 1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate?
The canonical SMILES for 1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate is CCC(C)(CC(C)C(=O)OCCOC(=O)COc1ccc2oc(=O)ccc2c1)C(=O)OC.CCC(C)C(=O)OCCOC(=O)COc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate?
The InChIKey is GWFPWFGQIXILFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O9.C18H20O7/c1-5-23(3,22(27)28-4)13-15(2)21(26)30-11-10-29-20(25)14-31-17-7-8-18-16(12-17)6-9-19(24)32-18;1-3-12(2)18(21)23-9-8-22-17(20)11-24-14-5-6-15-13(10-14)4-7-16(19)25-15/h6-9,12,15H,5,10-11,13-14H2,1-4H3;4-7,10,12H,3,8-9,11H2,1-2H3.
What are the key properties of 1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate?
1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate has a molecular weight of 796.82 g/mol, XLogP of 5.18, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-[2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl] 2-ethyl-2,4-dimethylpentanedioate;2-[2-(2-oxochromen-6-yl)oxyacetyl]oxyethyl 2-methylbutanoate is sourced from PubChem (CID 123763684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).