disodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate

C25H30Na2O9 — CID 140678470

IUPACdisodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate
SMILESCCOc1cccc(C2(OC)OOC23C2CC4CC3CC(OCCC(C(=O)[O-])C(=O)[O-])(C4)C2)c1.[Na+].[Na+]
InChIInChI=1S/C25H32O9.2Na/c1-3-31-19-6-4-5-16(11-19)25(30-2)24(33-34-25)17-9-15-10-18(24)14-23(12-15,13-17)32-8-7-20(21(26)27)22(28)29;;/h4-6,11,15,17-18,20H,3,7-10,12-14H2,1-2H3,(H,26,27)(H,28,29);;/q;2*+1/p-2
InChIKeyLPGNQVFAVSYMQH-UHFFFAOYSA-L
MW520.49 g/mol
LogP-5.31
Rot. Bonds10

About disodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate

disodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate (PubChem CID 140678470) has the molecular formula C25H30Na2O9 and a molecular weight of 520.49 g/mol. Its IUPAC name is disodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate.

Molecular Properties

Compound Namedisodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate
PubChem CID140678470
Molecular FormulaC25H30Na2O9
Molecular Weight520.49 g/mol
Exact Mass520.17
IUPAC Namedisodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate
SMILESCCOc1cccc(C2(OC)OOC23C2CC4CC3CC(OCCC(C(=O)[O-])C(=O)[O-])(C4)C2)c1.[Na+].[Na+]
InChIInChI=1S/C25H32O9.2Na/c1-3-31-19-6-4-5-16(11-19)25(30-2)24(33-34-25)17-9-15-10-18(24)14-23(12-15,13-17)32-8-7-20(21(26)27)22(28)29;;/h4-6,11,15,17-18,20H,3,7-10,12-14H2,1-2H3,(H,26,27)(H,28,29);;/q;2*+1/p-2
InChIKeyLPGNQVFAVSYMQH-UHFFFAOYSA-L
XLogP-5.31
TPSA126.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 5-5.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate?
The IUPAC name of disodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate (CID 140678470) is disodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate.
What is the SMILES notation for disodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate?
The canonical SMILES for disodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate is CCOc1cccc(C2(OC)OOC23C2CC4CC3CC(OCCC(C(=O)[O-])C(=O)[O-])(C4)C2)c1.[Na+].[Na+].
What is the InChIKey of disodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate?
The InChIKey is LPGNQVFAVSYMQH-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H32O9.2Na/c1-3-31-19-6-4-5-16(11-19)25(30-2)24(33-34-25)17-9-15-10-18(24)14-23(12-15,13-17)32-8-7-20(21(26)27)22(28)29;;/h4-6,11,15,17-18,20H,3,7-10,12-14H2,1-2H3,(H,26,27)(H,28,29);;/q;2*+1/p-2.
What are the key properties of disodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate?
disodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate has a molecular weight of 520.49 g/mol, XLogP of -5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[2-[3'-(3-ethoxyphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]-1-yl]oxyethyl]propanedioate is sourced from PubChem (CID 140678470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).