2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H35ClO9 — CID 89182747

About 2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89182747) has the molecular formula C26H35ClO9 and a molecular weight of 527.01 g/mol. Its IUPAC name is 2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 89182747
• Molecular Formula: C26H35ClO9
• Molecular Weight: 527.01 g/mol
• Exact Mass: 526.20
• IUPAC Name: 2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCc1ccc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)cc1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C26H35ClO9/c1-3-14-4-5-15(8-18(14)33-23-22(31)21(30)20(29)19(12-28)34-23)26(32-2)25(35-36-26)16-6-13-7-17(25)11-24(27,9-13)10-16/h4-5,8,13,16-17,19-23,28-31H,3,6-7,9-12H2,1-2H3
• InChIKey: JHWXKUGEUOCWHY-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 127.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.01
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89182747) is 2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(C2(OC)OOC23C2CC4CC3CC(Cl)(C4)C2)cc1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is JHWXKUGEUOCWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClO9/c1-3-14-4-5-15(8-18(14)33-23-22(31)21(30)20(29)19(12-28)34-23)26(32-2)25(35-36-26)16-6-13-7-17(25)11-24(27,9-13)10-16/h4-5,8,13,16-17,19-23,28-31H,3,6-7,9-12H2,1-2H3.

What are the key properties of 2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 527.01 g/mol, XLogP of 1.75, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89182747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).