3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

C9H11ClO3 — CID 78389233

IUPAC3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(Cl)=COC2CC(O)CCC12
InChIInChI=1S/C9H11ClO3/c10-7-4-13-8-3-5(11)1-2-6(8)9(7)12/h4-6,8,11H,1-3H2
InChIKeyXKSHKIXWHAOHEU-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.20
Rot. Bonds

About 3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78389233) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is 3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78389233
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Name3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(Cl)=COC2CC(O)CCC12
InChIInChI=1S/C9H11ClO3/c10-7-4-13-8-3-5(11)1-2-6(8)9(7)12/h4-6,8,11H,1-3H2
InChIKeyXKSHKIXWHAOHEU-UHFFFAOYSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78389233) is 3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(Cl)=COC2CC(O)CCC12.
What is the InChIKey of 3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is XKSHKIXWHAOHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3/c10-7-4-13-8-3-5(11)1-2-6(8)9(7)12/h4-6,8,11H,1-3H2.
What are the key properties of 3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 202.64 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-hydroxy-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78389233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).