bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one

C18H18O3 — CID 67752422

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one
SMILESCC1(c2ccccc2)CC(O)CC(=O)O1.c1cc2cc-2c1
InChIInChI=1S/C12H14O3.C6H4/c1-12(9-5-3-2-4-6-9)8-10(13)7-11(14)15-12;1-2-5-4-6(5)3-1/h2-6,10,13H,7-8H2,1H3;1-4H
InChIKeyZAOOICFHKWHLPD-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.27
Rot. Bonds1

About bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one

bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one (PubChem CID 67752422) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one
PubChem CID67752422
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one
SMILESCC1(c2ccccc2)CC(O)CC(=O)O1.c1cc2cc-2c1
InChIInChI=1S/C12H14O3.C6H4/c1-12(9-5-3-2-4-6-9)8-10(13)7-11(14)15-12;1-2-5-4-6(5)3-1/h2-6,10,13H,7-8H2,1H3;1-4H
InChIKeyZAOOICFHKWHLPD-UHFFFAOYSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one (CID 67752422) is bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one is CC1(c2ccccc2)CC(O)CC(=O)O1.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one?
The InChIKey is ZAOOICFHKWHLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3.C6H4/c1-12(9-5-3-2-4-6-9)8-10(13)7-11(14)15-12;1-2-5-4-6(5)3-1/h2-6,10,13H,7-8H2,1H3;1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one?
bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one has a molecular weight of 282.34 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;4-hydroxy-6-methyl-6-phenyloxan-2-one is sourced from PubChem (CID 67752422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).