[7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid

C23H27O6P — CID 90193034

IUPAC[7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid
SMILESCOC1(c2ccc3cccc(OP(C)(=O)O)c3c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C23H27O6P/c1-26-23(22(28-29-23)18-9-14-8-15(11-18)12-19(22)10-14)17-7-6-16-4-3-5-21(20(16)13-17)27-30(2,24)25/h3-7,13-15,18-19H,8-12H2,1-2H3,(H,24,25)
InChIKeyOZNIMFKAIJQRJO-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.99
Rot. Bonds4

About [7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid

[7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid (PubChem CID 90193034) has the molecular formula C23H27O6P and a molecular weight of 430.44 g/mol. Its IUPAC name is [7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid
PubChem CID90193034
Molecular FormulaC23H27O6P
Molecular Weight430.44 g/mol
Exact Mass430.15
IUPAC Name[7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid
SMILESCOC1(c2ccc3cccc(OP(C)(=O)O)c3c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C23H27O6P/c1-26-23(22(28-29-23)18-9-14-8-15(11-18)12-19(22)10-14)17-7-6-16-4-3-5-21(20(16)13-17)27-30(2,24)25/h3-7,13-15,18-19H,8-12H2,1-2H3,(H,24,25)
InChIKeyOZNIMFKAIJQRJO-UHFFFAOYSA-N
XLogP4.99
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid?
The IUPAC name of [7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid (CID 90193034) is [7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid.
What is the SMILES notation for [7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid?
The canonical SMILES for [7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid is COC1(c2ccc3cccc(OP(C)(=O)O)c3c2)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of [7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid?
The InChIKey is OZNIMFKAIJQRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27O6P/c1-26-23(22(28-29-23)18-9-14-8-15(11-18)12-19(22)10-14)17-7-6-16-4-3-5-21(20(16)13-17)27-30(2,24)25/h3-7,13-15,18-19H,8-12H2,1-2H3,(H,24,25).
What are the key properties of [7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid?
[7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid has a molecular weight of 430.44 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 90193034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).