(2,2-dihydroxy-1-adamantyl) formate

C11H16O4 — CID 91606280

IUPAC(2,2-dihydroxy-1-adamantyl) formate
SMILESO=COC12CC3CC(CC(C3)C1(O)O)C2
InChIInChI=1S/C11H16O4/c12-6-15-10-4-7-1-8(5-10)3-9(2-7)11(10,13)14/h6-9,13-14H,1-5H2
InChIKeyFSFKLQVBVCHKLD-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.42
Rot. Bonds2

About (2,2-dihydroxy-1-adamantyl) formate

(2,2-dihydroxy-1-adamantyl) formate (PubChem CID 91606280) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (2,2-dihydroxy-1-adamantyl) formate.

Molecular Properties

Compound Name(2,2-dihydroxy-1-adamantyl) formate
PubChem CID91606280
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(2,2-dihydroxy-1-adamantyl) formate
SMILESO=COC12CC3CC(CC(C3)C1(O)O)C2
InChIInChI=1S/C11H16O4/c12-6-15-10-4-7-1-8(5-10)3-9(2-7)11(10,13)14/h6-9,13-14H,1-5H2
InChIKeyFSFKLQVBVCHKLD-UHFFFAOYSA-N
XLogP0.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dihydroxy-1-adamantyl) formate?
The IUPAC name of (2,2-dihydroxy-1-adamantyl) formate (CID 91606280) is (2,2-dihydroxy-1-adamantyl) formate.
What is the SMILES notation for (2,2-dihydroxy-1-adamantyl) formate?
The canonical SMILES for (2,2-dihydroxy-1-adamantyl) formate is O=COC12CC3CC(CC(C3)C1(O)O)C2.
What is the InChIKey of (2,2-dihydroxy-1-adamantyl) formate?
The InChIKey is FSFKLQVBVCHKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c12-6-15-10-4-7-1-8(5-10)3-9(2-7)11(10,13)14/h6-9,13-14H,1-5H2.
What are the key properties of (2,2-dihydroxy-1-adamantyl) formate?
(2,2-dihydroxy-1-adamantyl) formate has a molecular weight of 212.24 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dihydroxy-1-adamantyl) formate is sourced from PubChem (CID 91606280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).