(2,3-dihydroxyphenyl) adamantane-1-carboxylate

C17H20O4 — CID 123805811

IUPAC(2,3-dihydroxyphenyl) adamantane-1-carboxylate
SMILESO=C(Oc1cccc(O)c1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20O4/c18-13-2-1-3-14(15(13)19)21-16(20)17-7-10-4-11(8-17)6-12(5-10)9-17/h1-3,10-12,18-19H,4-9H2
InChIKeyLQGOPGHTVQOXDG-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.22
Rot. Bonds2

About (2,3-dihydroxyphenyl) adamantane-1-carboxylate

(2,3-dihydroxyphenyl) adamantane-1-carboxylate (PubChem CID 123805811) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (2,3-dihydroxyphenyl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(2,3-dihydroxyphenyl) adamantane-1-carboxylate
PubChem CID123805811
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(2,3-dihydroxyphenyl) adamantane-1-carboxylate
SMILESO=C(Oc1cccc(O)c1O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20O4/c18-13-2-1-3-14(15(13)19)21-16(20)17-7-10-4-11(8-17)6-12(5-10)9-17/h1-3,10-12,18-19H,4-9H2
InChIKeyLQGOPGHTVQOXDG-UHFFFAOYSA-N
XLogP3.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxyphenyl) adamantane-1-carboxylate?
The IUPAC name of (2,3-dihydroxyphenyl) adamantane-1-carboxylate (CID 123805811) is (2,3-dihydroxyphenyl) adamantane-1-carboxylate.
What is the SMILES notation for (2,3-dihydroxyphenyl) adamantane-1-carboxylate?
The canonical SMILES for (2,3-dihydroxyphenyl) adamantane-1-carboxylate is O=C(Oc1cccc(O)c1O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2,3-dihydroxyphenyl) adamantane-1-carboxylate?
The InChIKey is LQGOPGHTVQOXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c18-13-2-1-3-14(15(13)19)21-16(20)17-7-10-4-11(8-17)6-12(5-10)9-17/h1-3,10-12,18-19H,4-9H2.
What are the key properties of (2,3-dihydroxyphenyl) adamantane-1-carboxylate?
(2,3-dihydroxyphenyl) adamantane-1-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxyphenyl) adamantane-1-carboxylate is sourced from PubChem (CID 123805811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).