(1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid

C11H8Cl2O3 — CID 142869317

IUPAC(1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid
SMILESO=C(O)C1[C@H]2c3c(Cl)ccc(Cl)c3OC[C@@H]12
InChIInChI=1S/C11H8Cl2O3/c12-5-1-2-6(13)10-9(5)7-4(3-16-10)8(7)11(14)15/h1-2,4,7-8H,3H2,(H,14,15)/t4-,7+,8?/m1/s1
InChIKeyXNXAEUSGGRXRAH-LVRCZFODSA-N
MW259.09 g/mol
LogP2.80
Rot. Bonds1

About (1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid

(1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid (PubChem CID 142869317) has the molecular formula C11H8Cl2O3 and a molecular weight of 259.09 g/mol. Its IUPAC name is (1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid.

Molecular Properties

Compound Name(1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid
PubChem CID142869317
Molecular FormulaC11H8Cl2O3
Molecular Weight259.09 g/mol
Exact Mass257.99
IUPAC Name(1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid
SMILESO=C(O)C1[C@H]2c3c(Cl)ccc(Cl)c3OC[C@@H]12
InChIInChI=1S/C11H8Cl2O3/c12-5-1-2-6(13)10-9(5)7-4(3-16-10)8(7)11(14)15/h1-2,4,7-8H,3H2,(H,14,15)/t4-,7+,8?/m1/s1
InChIKeyXNXAEUSGGRXRAH-LVRCZFODSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid 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 (1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid?
The IUPAC name of (1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid (CID 142869317) is (1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid.
What is the SMILES notation for (1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid?
The canonical SMILES for (1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid is O=C(O)C1[C@H]2c3c(Cl)ccc(Cl)c3OC[C@@H]12.
What is the InChIKey of (1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid?
The InChIKey is XNXAEUSGGRXRAH-LVRCZFODSA-N. The full InChI is InChI=1S/C11H8Cl2O3/c12-5-1-2-6(13)10-9(5)7-4(3-16-10)8(7)11(14)15/h1-2,4,7-8H,3H2,(H,14,15)/t4-,7+,8?/m1/s1.
What are the key properties of (1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid?
(1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid has a molecular weight of 259.09 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bS)-4,7-dichloro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylic acid is sourced from PubChem (CID 142869317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).