3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one

C15H24O3 — CID 20608176

IUPAC3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one
SMILESCC1C2CC(C1C)C(C(O)C1CCCOC1=O)C2
InChIInChI=1S/C15H24O3/c1-8-9(2)12-6-10(8)7-13(12)14(16)11-4-3-5-18-15(11)17/h8-14,16H,3-7H2,1-2H3
InChIKeyHYGOBJZCHIKQAH-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.23
Rot. Bonds2

About 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one

3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one (PubChem CID 20608176) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one.

Molecular Properties

Compound Name3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one
PubChem CID20608176
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one
SMILESCC1C2CC(C1C)C(C(O)C1CCCOC1=O)C2
InChIInChI=1S/C15H24O3/c1-8-9(2)12-6-10(8)7-13(12)14(16)11-4-3-5-18-15(11)17/h8-14,16H,3-7H2,1-2H3
InChIKeyHYGOBJZCHIKQAH-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one?
The IUPAC name of 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one (CID 20608176) is 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one.
What is the SMILES notation for 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one?
The canonical SMILES for 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one is CC1C2CC(C1C)C(C(O)C1CCCOC1=O)C2.
What is the InChIKey of 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one?
The InChIKey is HYGOBJZCHIKQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-8-9(2)12-6-10(8)7-13(12)14(16)11-4-3-5-18-15(11)17/h8-14,16H,3-7H2,1-2H3.
What are the key properties of 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one?
3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one is sourced from PubChem (CID 20608176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).