2-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol

C6H5ClO3 — CID 142761786

IUPAC2-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol
SMILESOC12C=CC3OC3C1(Cl)O2
InChIInChI=1S/C6H5ClO3/c7-6-4-3(9-4)1-2-5(6,8)10-6/h1-4,8H
InChIKeyGKYPRNUZXLLPCA-UHFFFAOYSA-N
MW160.56 g/mol
LogP-0.02
Rot. Bonds

About 2-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol

2-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol (PubChem CID 142761786) has the molecular formula C6H5ClO3 and a molecular weight of 160.56 g/mol. Its IUPAC name is 2-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol.

Molecular Properties

Compound Name2-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol
PubChem CID142761786
Molecular FormulaC6H5ClO3
Molecular Weight160.56 g/mol
Exact Mass159.99
IUPAC Name2-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol
SMILESOC12C=CC3OC3C1(Cl)O2
InChIInChI=1S/C6H5ClO3/c7-6-4-3(9-4)1-2-5(6,8)10-6/h1-4,8H
InChIKeyGKYPRNUZXLLPCA-UHFFFAOYSA-N
XLogP-0.02
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.56
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol?
The IUPAC name of 2-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol (CID 142761786) is 2-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol.
What is the SMILES notation for 2-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol?
The canonical SMILES for 2-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol is OC12C=CC3OC3C1(Cl)O2.
What is the InChIKey of 2-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol?
The InChIKey is GKYPRNUZXLLPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO3/c7-6-4-3(9-4)1-2-5(6,8)10-6/h1-4,8H.
What are the key properties of 2-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol?
2-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol has a molecular weight of 160.56 g/mol, XLogP of -0.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-en-4-ol is sourced from PubChem (CID 142761786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).