(1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid

C19H28O6 — CID 11152367

IUPAC(1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid
SMILESCC(=O)O[C@@H]1/C=C(\C)CC/C=C(/C(=O)O)C[C@@H](OC(C)=O)[C@@H]1C(C)C
InChIInChI=1S/C19H28O6/c1-11(2)18-16(24-13(4)20)9-12(3)7-6-8-15(19(22)23)10-17(18)25-14(5)21/h8-9,11,16-18H,6-7,10H2,1-5H3,(H,22,23)/b12-9+,15-8+/t16-,17-,18-/m1/s1
InChIKeyDMIGIXZMNGJDMW-JJRPHXORSA-N
MW352.43 g/mol
LogP3.26
Rot. Bonds4

About (1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid

(1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid (PubChem CID 11152367) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is (1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid
PubChem CID11152367
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name(1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid
SMILESCC(=O)O[C@@H]1/C=C(\C)CC/C=C(/C(=O)O)C[C@@H](OC(C)=O)[C@@H]1C(C)C
InChIInChI=1S/C19H28O6/c1-11(2)18-16(24-13(4)20)9-12(3)7-6-8-15(19(22)23)10-17(18)25-14(5)21/h8-9,11,16-18H,6-7,10H2,1-5H3,(H,22,23)/b12-9+,15-8+/t16-,17-,18-/m1/s1
InChIKeyDMIGIXZMNGJDMW-JJRPHXORSA-N
XLogP3.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-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 (1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid?
The IUPAC name of (1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid (CID 11152367) is (1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid.
What is the SMILES notation for (1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid?
The canonical SMILES for (1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid is CC(=O)O[C@@H]1/C=C(\C)CC/C=C(/C(=O)O)C[C@@H](OC(C)=O)[C@@H]1C(C)C.
What is the InChIKey of (1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid?
The InChIKey is DMIGIXZMNGJDMW-JJRPHXORSA-N. The full InChI is InChI=1S/C19H28O6/c1-11(2)18-16(24-13(4)20)9-12(3)7-6-8-15(19(22)23)10-17(18)25-14(5)21/h8-9,11,16-18H,6-7,10H2,1-5H3,(H,22,23)/b12-9+,15-8+/t16-,17-,18-/m1/s1.
What are the key properties of (1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid?
(1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 11152367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).