2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol

C16H16O3 — CID 87672998

IUPAC2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
SMILESCc1c(C)c(C)c(-c2c(O)ccc3c2O3)c(O)c1C
InChIInChI=1S/C16H16O3/c1-7-8(2)10(4)15(18)13(9(7)3)14-11(17)5-6-12-16(14)19-12/h5-6,17-18H,1-4H3
InChIKeyOPBSVUYMJVGSCJ-UHFFFAOYSA-N
MW256.30 g/mol
LogP4.10
Rot. Bonds1

About 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol

2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol (PubChem CID 87672998) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol.

Molecular Properties

Compound Name2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
PubChem CID87672998
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
SMILESCc1c(C)c(C)c(-c2c(O)ccc3c2O3)c(O)c1C
InChIInChI=1S/C16H16O3/c1-7-8(2)10(4)15(18)13(9(7)3)14-11(17)5-6-12-16(14)19-12/h5-6,17-18H,1-4H3
InChIKeyOPBSVUYMJVGSCJ-UHFFFAOYSA-N
XLogP4.10
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
The IUPAC name of 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol (CID 87672998) is 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol.
What is the SMILES notation for 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
The canonical SMILES for 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol is Cc1c(C)c(C)c(-c2c(O)ccc3c2O3)c(O)c1C.
What is the InChIKey of 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
The InChIKey is OPBSVUYMJVGSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-7-8(2)10(4)15(18)13(9(7)3)14-11(17)5-6-12-16(14)19-12/h5-6,17-18H,1-4H3.
What are the key properties of 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol has a molecular weight of 256.30 g/mol, XLogP of 4.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3,4,5,6-tetramethylphenyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol is sourced from PubChem (CID 87672998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).