4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol

C16H22O3 — CID 141227449

IUPAC4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol
SMILESCCC12CC(O)C(c3ccccc3)(C(O)C1)C(O)C2
InChIInChI=1S/C16H22O3/c1-2-15-8-12(17)16(13(18)9-15,14(19)10-15)11-6-4-3-5-7-11/h3-7,12-14,17-19H,2,8-10H2,1H3
InChIKeyRNODMRQHACBPKR-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.60
Rot. Bonds2

About 4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol

4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol (PubChem CID 141227449) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol.

Molecular Properties

Compound Name4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol
PubChem CID141227449
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol
SMILESCCC12CC(O)C(c3ccccc3)(C(O)C1)C(O)C2
InChIInChI=1S/C16H22O3/c1-2-15-8-12(17)16(13(18)9-15,14(19)10-15)11-6-4-3-5-7-11/h3-7,12-14,17-19H,2,8-10H2,1H3
InChIKeyRNODMRQHACBPKR-UHFFFAOYSA-N
XLogP1.60
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol?
The IUPAC name of 4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol (CID 141227449) is 4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol.
What is the SMILES notation for 4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol?
The canonical SMILES for 4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol is CCC12CC(O)C(c3ccccc3)(C(O)C1)C(O)C2.
What is the InChIKey of 4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol?
The InChIKey is RNODMRQHACBPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-2-15-8-12(17)16(13(18)9-15,14(19)10-15)11-6-4-3-5-7-11/h3-7,12-14,17-19H,2,8-10H2,1H3.
What are the key properties of 4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol?
4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol has a molecular weight of 262.35 g/mol, XLogP of 1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-phenylbicyclo[2.2.2]octane-2,6,7-triol is sourced from PubChem (CID 141227449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).