2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol

C9H10O3 — CID 140991101

IUPAC2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol
SMILESCCCc1c(O)c(O)cc2c1O2
InChIInChI=1S/C9H10O3/c1-2-3-5-8(11)6(10)4-7-9(5)12-7/h4,10-11H,2-3H2,1H3
InChIKeyXVGKGHVNUPOILG-UHFFFAOYSA-N
MW166.18 g/mol
LogP2.16
Rot. Bonds2

About 2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol

2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol (PubChem CID 140991101) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol.

Molecular Properties

Compound Name2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol
PubChem CID140991101
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol
SMILESCCCc1c(O)c(O)cc2c1O2
InChIInChI=1S/C9H10O3/c1-2-3-5-8(11)6(10)4-7-9(5)12-7/h4,10-11H,2-3H2,1H3
InChIKeyXVGKGHVNUPOILG-UHFFFAOYSA-N
XLogP2.16
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol?
The IUPAC name of 2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol (CID 140991101) is 2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol.
What is the SMILES notation for 2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol?
The canonical SMILES for 2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol is CCCc1c(O)c(O)cc2c1O2.
What is the InChIKey of 2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol?
The InChIKey is XVGKGHVNUPOILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-2-3-5-8(11)6(10)4-7-9(5)12-7/h4,10-11H,2-3H2,1H3.
What are the key properties of 2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol?
2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol has a molecular weight of 166.18 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diol is sourced from PubChem (CID 140991101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).