(1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid

C14H12O4 — CID 98556533

IUPAC(1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)[C@H]2C3C4[C@H]5C=C[C@@H]4[C@@H]2[C@@H]5[C@@H]13
InChIInChI=1S/C14H12O4/c15-13(16)11-9-6-3-1-2-4-5(3)8(9)10(7(4)6)12(11)14(17)18/h1-10H,(H,15,16)(H,17,18)/t3-,4+,5?,6-,7-,8?,9-,10-/m1/s1
InChIKeyMDCAASGMNMUCMY-XGIIRPGDSA-N
MW244.25 g/mol
LogP1.01
Rot. Bonds2

About (1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid

(1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid (PubChem CID 98556533) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is (1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid.

Molecular Properties

Compound Name(1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid
PubChem CID98556533
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name(1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)[C@H]2C3C4[C@H]5C=C[C@@H]4[C@@H]2[C@@H]5[C@@H]13
InChIInChI=1S/C14H12O4/c15-13(16)11-9-6-3-1-2-4-5(3)8(9)10(7(4)6)12(11)14(17)18/h1-10H,(H,15,16)(H,17,18)/t3-,4+,5?,6-,7-,8?,9-,10-/m1/s1
InChIKeyMDCAASGMNMUCMY-XGIIRPGDSA-N
XLogP1.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic 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 (1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid?
The IUPAC name of (1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid (CID 98556533) is (1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid.
What is the SMILES notation for (1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid?
The canonical SMILES for (1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid is O=C(O)C1=C(C(=O)O)[C@H]2C3C4[C@H]5C=C[C@@H]4[C@@H]2[C@@H]5[C@@H]13.
What is the InChIKey of (1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid?
The InChIKey is MDCAASGMNMUCMY-XGIIRPGDSA-N. The full InChI is InChI=1S/C14H12O4/c15-13(16)11-9-6-3-1-2-4-5(3)8(9)10(7(4)6)12(11)14(17)18/h1-10H,(H,15,16)(H,17,18)/t3-,4+,5?,6-,7-,8?,9-,10-/m1/s1.
What are the key properties of (1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid?
(1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,8R,9R,10R)-pentacyclo[6.4.0.02,10.03,7.04,9]dodeca-5,11-diene-5,6-dicarboxylic acid is sourced from PubChem (CID 98556533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).