4-(1-adamantyl)benzene-1,2,3-triol

C16H20O3 — CID 59591581

IUPAC4-(1-adamantyl)benzene-1,2,3-triol
SMILESOc1ccc(C23CC4CC(CC(C4)C2)C3)c(O)c1O
InChIInChI=1S/C16H20O3/c17-13-2-1-12(14(18)15(13)19)16-6-9-3-10(7-16)5-11(4-9)8-16/h1-2,9-11,17-19H,3-8H2
InChIKeyHHQFIRPSHKHEDY-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.27
Rot. Bonds1

About 4-(1-adamantyl)benzene-1,2,3-triol

4-(1-adamantyl)benzene-1,2,3-triol (PubChem CID 59591581) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-(1-adamantyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name4-(1-adamantyl)benzene-1,2,3-triol
PubChem CID59591581
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name4-(1-adamantyl)benzene-1,2,3-triol
SMILESOc1ccc(C23CC4CC(CC(C4)C2)C3)c(O)c1O
InChIInChI=1S/C16H20O3/c17-13-2-1-12(14(18)15(13)19)16-6-9-3-10(7-16)5-11(4-9)8-16/h1-2,9-11,17-19H,3-8H2
InChIKeyHHQFIRPSHKHEDY-UHFFFAOYSA-N
XLogP3.27
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)benzene-1,2,3-triol?
The IUPAC name of 4-(1-adamantyl)benzene-1,2,3-triol (CID 59591581) is 4-(1-adamantyl)benzene-1,2,3-triol.
What is the SMILES notation for 4-(1-adamantyl)benzene-1,2,3-triol?
The canonical SMILES for 4-(1-adamantyl)benzene-1,2,3-triol is Oc1ccc(C23CC4CC(CC(C4)C2)C3)c(O)c1O.
What is the InChIKey of 4-(1-adamantyl)benzene-1,2,3-triol?
The InChIKey is HHQFIRPSHKHEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c17-13-2-1-12(14(18)15(13)19)16-6-9-3-10(7-16)5-11(4-9)8-16/h1-2,9-11,17-19H,3-8H2.
What are the key properties of 4-(1-adamantyl)benzene-1,2,3-triol?
4-(1-adamantyl)benzene-1,2,3-triol has a molecular weight of 260.33 g/mol, XLogP of 3.27, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)benzene-1,2,3-triol is sourced from PubChem (CID 59591581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).