5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol

C29H31NO4S — CID 136828612

IUPAC5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol
SMILESCC1(C)COC2(c3ccc(-c4nc5ccccc5s4)c(O)c3)OOC12C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H31NO4S/c1-26(2)16-32-28(29(26,34-33-28)27-13-17-9-18(14-27)11-19(10-17)15-27)20-7-8-21(23(31)12-20)25-30-22-5-3-4-6-24(22)35-25/h3-8,12,17-19,31H,9-11,13-16H2,1-2H3
InChIKeyKSPIWWAQPRMLSU-UHFFFAOYSA-N
MW489.64 g/mol
LogP6.80
Rot. Bonds3

About 5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol

5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol (PubChem CID 136828612) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is 5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol.

Molecular Properties

Compound Name5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol
PubChem CID136828612
Molecular FormulaC29H31NO4S
Molecular Weight489.64 g/mol
Exact Mass489.20
IUPAC Name5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol
SMILESCC1(C)COC2(c3ccc(-c4nc5ccccc5s4)c(O)c3)OOC12C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H31NO4S/c1-26(2)16-32-28(29(26,34-33-28)27-13-17-9-18(14-27)11-19(10-17)15-27)20-7-8-21(23(31)12-20)25-30-22-5-3-4-6-24(22)35-25/h3-8,12,17-19,31H,9-11,13-16H2,1-2H3
InChIKeyKSPIWWAQPRMLSU-UHFFFAOYSA-N
XLogP6.80
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol?
The IUPAC name of 5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol (CID 136828612) is 5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol.
What is the SMILES notation for 5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol?
The canonical SMILES for 5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol is CC1(C)COC2(c3ccc(-c4nc5ccccc5s4)c(O)c3)OOC12C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol?
The InChIKey is KSPIWWAQPRMLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO4S/c1-26(2)16-32-28(29(26,34-33-28)27-13-17-9-18(14-27)11-19(10-17)15-27)20-7-8-21(23(31)12-20)25-30-22-5-3-4-6-24(22)35-25/h3-8,12,17-19,31H,9-11,13-16H2,1-2H3.
What are the key properties of 5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol?
5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol has a molecular weight of 489.64 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-adamantyl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]-2-(1,3-benzothiazol-2-yl)phenol is sourced from PubChem (CID 136828612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).