4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid

C27H36O10 — CID 118424864

IUPAC4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid
SMILESCCOCOc1cccc(C2(OC)OOC23C2CC4CC3CC(OCCC(C(=O)O)C(=O)OC)(C4)C2)c1
InChIInChI=1S/C27H36O10/c1-4-33-16-34-21-7-5-6-18(12-21)27(32-3)26(36-37-27)19-10-17-11-20(26)15-25(13-17,14-19)35-9-8-22(23(28)29)24(30)31-2/h5-7,12,17,19-20,22H,4,8-11,13-16H2,1-3H3,(H,28,29)
InChIKeyKPPZSICLOZWYDT-UHFFFAOYSA-N
MW520.58 g/mol
LogP3.42
Rot. Bonds12

About 4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid

4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid (PubChem CID 118424864) has the molecular formula C27H36O10 and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid.

Molecular Properties

Compound Name4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid
PubChem CID118424864
Molecular FormulaC27H36O10
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid
SMILESCCOCOc1cccc(C2(OC)OOC23C2CC4CC3CC(OCCC(C(=O)O)C(=O)OC)(C4)C2)c1
InChIInChI=1S/C27H36O10/c1-4-33-16-34-21-7-5-6-18(12-21)27(32-3)26(36-37-27)19-10-17-11-20(26)15-25(13-17,14-19)35-9-8-22(23(28)29)24(30)31-2/h5-7,12,17,19-20,22H,4,8-11,13-16H2,1-3H3,(H,28,29)
InChIKeyKPPZSICLOZWYDT-UHFFFAOYSA-N
XLogP3.42
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate
CID 140678470
3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol
CID 10567417
(3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol
CID 59616571
[3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate
CID 23391593
2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89182747
ethyl 3-(1-adamantyl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate
CID 11844955
tetrasodium;2-chloro-2-[2-[3'-(3-phosphonatooxyphenyl)spiro[adamantane-2,4'-dioxetane]-3'-yl]oxyethyl]propanedioate
CID 24943277
2-[3-(ethoxymethoxy)phenyl]acetic acid
CID 65364927
[3-[3'-(2,2,2-trifluoroethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] dihydrogen phosphate
CID 91195605
[7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid
CID 90193034
methyl 2-(3-ethoxyphenoxy)propanoate
CID 62338439
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512

Frequently Asked Questions

What is the IUPAC name of 4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid?
The IUPAC name of 4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid (CID 118424864) is 4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid.
What is the SMILES notation for 4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid?
The canonical SMILES for 4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid is CCOCOc1cccc(C2(OC)OOC23C2CC4CC3CC(OCCC(C(=O)O)C(=O)OC)(C4)C2)c1.
What is the InChIKey of 4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid?
The InChIKey is KPPZSICLOZWYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O10/c1-4-33-16-34-21-7-5-6-18(12-21)27(32-3)26(36-37-27)19-10-17-11-20(26)15-25(13-17,14-19)35-9-8-22(23(28)29)24(30)31-2/h5-7,12,17,19-20,22H,4,8-11,13-16H2,1-3H3,(H,28,29).
What are the key properties of 4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid?
4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid has a molecular weight of 520.58 g/mol, XLogP of 3.42, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3'-[3-(ethoxymethoxy)phenyl]-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxy-2-methoxycarbonylbutanoic acid is sourced from PubChem (CID 118424864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).