3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one

C13H14O3 — CID 139776309

IUPAC3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
SMILESO=c1c2ccc(O)c(C3CCC(O)CC3)c12
InChIInChI=1S/C13H14O3/c14-8-3-1-7(2-4-8)11-10(15)6-5-9-12(11)13(9)16/h5-8,14-15H,1-4H2
InChIKeyJLNDBFLKKOJYGF-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.80
Rot. Bonds1

About 3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one

3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one (PubChem CID 139776309) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one.

Molecular Properties

Compound Name3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
PubChem CID139776309
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one
SMILESO=c1c2ccc(O)c(C3CCC(O)CC3)c12
InChIInChI=1S/C13H14O3/c14-8-3-1-7(2-4-8)11-10(15)6-5-9-12(11)13(9)16/h5-8,14-15H,1-4H2
InChIKeyJLNDBFLKKOJYGF-UHFFFAOYSA-N
XLogP1.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
The IUPAC name of 3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one (CID 139776309) is 3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one.
What is the SMILES notation for 3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
The canonical SMILES for 3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one is O=c1c2ccc(O)c(C3CCC(O)CC3)c12.
What is the InChIKey of 3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
The InChIKey is JLNDBFLKKOJYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-8-3-1-7(2-4-8)11-10(15)6-5-9-12(11)13(9)16/h5-8,14-15H,1-4H2.
What are the key properties of 3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one?
3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one has a molecular weight of 218.25 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-hydroxycyclohexyl)bicyclo[4.1.0]hepta-1(6),2,4-trien-7-one is sourced from PubChem (CID 139776309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).