[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate

C23H30NO7PS — CID 89182778

IUPAC[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate
SMILESCOC1(c2cc(OP(=O)(O)O)c3nc(C(C)(C)C)sc3c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C23H30NO7PS/c1-21(2,3)20-24-19-17(29-32(25,26)27)10-16(11-18(19)33-20)23(28-4)22(30-31-23)14-6-12-5-13(8-14)9-15(22)7-12/h10-15H,5-9H2,1-4H3,(H2,25,26,27)
InChIKeyJNHLSBJAWRMQFW-UHFFFAOYSA-N
MW495.53 g/mol
LogP5.02
Rot. Bonds4

About [2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate

[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate (PubChem CID 89182778) has the molecular formula C23H30NO7PS and a molecular weight of 495.53 g/mol. Its IUPAC name is [2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate
PubChem CID89182778
Molecular FormulaC23H30NO7PS
Molecular Weight495.53 g/mol
Exact Mass495.15
IUPAC Name[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate
SMILESCOC1(c2cc(OP(=O)(O)O)c3nc(C(C)(C)C)sc3c2)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C23H30NO7PS/c1-21(2,3)20-24-19-17(29-32(25,26)27)10-16(11-18(19)33-20)23(28-4)22(30-31-23)14-6-12-5-13(8-14)9-15(22)7-12/h10-15H,5-9H2,1-4H3,(H2,25,26,27)
InChIKeyJNHLSBJAWRMQFW-UHFFFAOYSA-N
XLogP5.02
TPSA107.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
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 [2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate?
The IUPAC name of [2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate (CID 89182778) is [2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate.
What is the SMILES notation for [2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate?
The canonical SMILES for [2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate is COC1(c2cc(OP(=O)(O)O)c3nc(C(C)(C)C)sc3c2)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of [2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate?
The InChIKey is JNHLSBJAWRMQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30NO7PS/c1-21(2,3)20-24-19-17(29-32(25,26)27)10-16(11-18(19)33-20)23(28-4)22(30-31-23)14-6-12-5-13(8-14)9-15(22)7-12/h10-15H,5-9H2,1-4H3,(H2,25,26,27).
What are the key properties of [2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate?
[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate has a molecular weight of 495.53 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl] dihydrogen phosphate is sourced from PubChem (CID 89182778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).