(2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid

C17H12O2 — CID 98626260

IUPAC(2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid
SMILESO=C(O)C12C3c4ccccc4[C@H]1[C@@H]2c1ccccc13
InChIInChI=1S/C17H12O2/c18-16(19)17-13-9-5-1-3-7-11(9)14(17)15(17)12-8-4-2-6-10(12)13/h1-8,13-15H,(H,18,19)/t13?,14-,15-,17?/m0/s1
InChIKeyUMJDXPHIAPUWGB-GWUWNPHMSA-N
MW248.28 g/mol
LogP3.10
Rot. Bonds1

About (2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid

(2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid (PubChem CID 98626260) has the molecular formula C17H12O2 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid.

Molecular Properties

Compound Name(2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid
PubChem CID98626260
Molecular FormulaC17H12O2
Molecular Weight248.28 g/mol
Exact Mass248.08
IUPAC Name(2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid
SMILESO=C(O)C12C3c4ccccc4[C@H]1[C@@H]2c1ccccc13
InChIInChI=1S/C17H12O2/c18-16(19)17-13-9-5-1-3-7-11(9)14(17)15(17)12-8-4-2-6-10(12)13/h1-8,13-15H,(H,18,19)/t13?,14-,15-,17?/m0/s1
InChIKeyUMJDXPHIAPUWGB-GWUWNPHMSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid?
The IUPAC name of (2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid (CID 98626260) is (2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid.
What is the SMILES notation for (2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid?
The canonical SMILES for (2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid is O=C(O)C12C3c4ccccc4[C@H]1[C@@H]2c1ccccc13.
What is the InChIKey of (2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid?
The InChIKey is UMJDXPHIAPUWGB-GWUWNPHMSA-N. The full InChI is InChI=1S/C17H12O2/c18-16(19)17-13-9-5-1-3-7-11(9)14(17)15(17)12-8-4-2-6-10(12)13/h1-8,13-15H,(H,18,19)/t13?,14-,15-,17?/m0/s1.
What are the key properties of (2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid?
(2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-1-carboxylic acid is sourced from PubChem (CID 98626260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).