(3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate

C20H30O3 — CID 71186664

IUPAC(3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate
SMILESCC1CC2CC1CC2CC(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C20H30O3/c1-12-2-16-4-15(12)5-17(16)6-18(21)23-20-9-13-3-14(10-20)8-19(22,7-13)11-20/h12-17,22H,2-11H2,1H3
InChIKeyBBORMIILQOZVHE-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.69
Rot. Bonds3

About (3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate

(3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 71186664) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID71186664
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate
SMILESCC1CC2CC1CC2CC(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C20H30O3/c1-12-2-16-4-15(12)5-17(16)6-18(21)23-20-9-13-3-14(10-20)8-19(22,7-13)11-20/h12-17,22H,2-11H2,1H3
InChIKeyBBORMIILQOZVHE-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate (CID 71186664) is (3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate is CC1CC2CC1CC2CC(=O)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is BBORMIILQOZVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-12-2-16-4-15(12)5-17(16)6-18(21)23-20-9-13-3-14(10-20)8-19(22,7-13)11-20/h12-17,22H,2-11H2,1H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate?
(3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 318.46 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2-(5-methyl-2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 71186664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).