disodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate

C18H20ClNa2O7P — CID 10238591

IUPACdisodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate
SMILESCOC1(c2ccc(Cl)c(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3.[Na+].[Na+]
InChIInChI=1S/C18H22ClO7P.2Na/c1-23-18(12-2-3-15(19)16(9-12)24-27(20,21)22)17(25-26-18)13-5-10-4-11(7-13)8-14(17)6-10;;/h2-3,9-11,13-14H,4-8H2,1H3,(H2,20,21,22);;/q;2*+1/p-2
InChIKeyZHCGBAYVJJYWRM-UHFFFAOYSA-L
MW460.76 g/mol
LogP-3.49
Rot. Bonds4

About disodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate

disodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate (PubChem CID 10238591) has the molecular formula C18H20ClNa2O7P and a molecular weight of 460.76 g/mol. Its IUPAC name is disodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate.

Molecular Properties

Compound Namedisodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate
PubChem CID10238591
Molecular FormulaC18H20ClNa2O7P
Molecular Weight460.76 g/mol
Exact Mass460.04
IUPAC Namedisodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate
SMILESCOC1(c2ccc(Cl)c(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3.[Na+].[Na+]
InChIInChI=1S/C18H22ClO7P.2Na/c1-23-18(12-2-3-15(19)16(9-12)24-27(20,21)22)17(25-26-18)13-5-10-4-11(7-13)8-14(17)6-10;;/h2-3,9-11,13-14H,4-8H2,1H3,(H2,20,21,22);;/q;2*+1/p-2
InChIKeyZHCGBAYVJJYWRM-UHFFFAOYSA-L
XLogP-3.49
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.76
LogP ≤ 5-3.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 disodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate?
The IUPAC name of disodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate (CID 10238591) is disodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate.
What is the SMILES notation for disodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate?
The canonical SMILES for disodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate is COC1(c2ccc(Cl)c(OP(=O)([O-])[O-])c2)OOC12C1CC3CC(C1)CC2C3.[Na+].[Na+].
What is the InChIKey of disodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate?
The InChIKey is ZHCGBAYVJJYWRM-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H22ClO7P.2Na/c1-23-18(12-2-3-15(19)16(9-12)24-27(20,21)22)17(25-26-18)13-5-10-4-11(7-13)8-14(17)6-10;;/h2-3,9-11,13-14H,4-8H2,1H3,(H2,20,21,22);;/q;2*+1/p-2.
What are the key properties of disodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate?
disodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate has a molecular weight of 460.76 g/mol, XLogP of -3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2-chloro-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] phosphate is sourced from PubChem (CID 10238591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).