(10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid

C15H11ClO2 — CID 23256679

IUPAC(10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid
SMILESO=C(O)[C@@]1(Cl)C[C@H]2c3cccc4cccc(c34)[C@H]21
InChIInChI=1S/C15H11ClO2/c16-15(14(17)18)7-11-9-5-1-3-8-4-2-6-10(12(8)9)13(11)15/h1-6,11,13H,7H2,(H,17,18)/t11-,13+,15+/m0/s1
InChIKeyLBBUUYJJYAEODT-NJZAAPMLSA-N
MW258.70 g/mol
LogP3.49
Rot. Bonds1

About (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid

(10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid (PubChem CID 23256679) has the molecular formula C15H11ClO2 and a molecular weight of 258.70 g/mol. Its IUPAC name is (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid.

Molecular Properties

Compound Name(10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid
PubChem CID23256679
Molecular FormulaC15H11ClO2
Molecular Weight258.70 g/mol
Exact Mass258.04
IUPAC Name(10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid
SMILESO=C(O)[C@@]1(Cl)C[C@H]2c3cccc4cccc(c34)[C@H]21
InChIInChI=1S/C15H11ClO2/c16-15(14(17)18)7-11-9-5-1-3-8-4-2-6-10(12(8)9)13(11)15/h1-6,11,13H,7H2,(H,17,18)/t11-,13+,15+/m0/s1
InChIKeyLBBUUYJJYAEODT-NJZAAPMLSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid?
The IUPAC name of (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid (CID 23256679) is (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid.
What is the SMILES notation for (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid?
The canonical SMILES for (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid is O=C(O)[C@@]1(Cl)C[C@H]2c3cccc4cccc(c34)[C@H]21.
What is the InChIKey of (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid?
The InChIKey is LBBUUYJJYAEODT-NJZAAPMLSA-N. The full InChI is InChI=1S/C15H11ClO2/c16-15(14(17)18)7-11-9-5-1-3-8-4-2-6-10(12(8)9)13(11)15/h1-6,11,13H,7H2,(H,17,18)/t11-,13+,15+/m0/s1.
What are the key properties of (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid?
(10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid has a molecular weight of 258.70 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carboxylic acid is sourced from PubChem (CID 23256679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).