[(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate

C26H36Cl2O4 — CID 162666319

IUPAC[(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate
SMILESCC(=O)O[C@H](CC[C@@H](C)C[C@@H](C)[C@H](C/C=C/Cl)OC(C)=O)C/C(=C\Cl)Cc1ccccc1
InChIInChI=1S/C26H36Cl2O4/c1-19(15-20(2)26(11-8-14-27)32-22(4)30)12-13-25(31-21(3)29)17-24(18-28)16-23-9-6-5-7-10-23/h5-10,14,18-20,25-26H,11-13,15-17H2,1-4H3/b14-8+,24-18-/t19-,20-,25-,26+/m1/s1
InChIKeyKZZHQROVUBIQFD-VXUDHDTCSA-N
MW483.48 g/mol
LogP7.19
Rot. Bonds14

About [(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate

[(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate (PubChem CID 162666319) has the molecular formula C26H36Cl2O4 and a molecular weight of 483.48 g/mol. Its IUPAC name is [(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate.

Molecular Properties

Compound Name[(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate
PubChem CID162666319
Molecular FormulaC26H36Cl2O4
Molecular Weight483.48 g/mol
Exact Mass482.20
IUPAC Name[(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate
SMILESCC(=O)O[C@H](CC[C@@H](C)C[C@@H](C)[C@H](C/C=C/Cl)OC(C)=O)C/C(=C\Cl)Cc1ccccc1
InChIInChI=1S/C26H36Cl2O4/c1-19(15-20(2)26(11-8-14-27)32-22(4)30)12-13-25(31-21(3)29)17-24(18-28)16-23-9-6-5-7-10-23/h5-10,14,18-20,25-26H,11-13,15-17H2,1-4H3/b14-8+,24-18-/t19-,20-,25-,26+/m1/s1
InChIKeyKZZHQROVUBIQFD-VXUDHDTCSA-N
XLogP7.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate?
The IUPAC name of [(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate (CID 162666319) is [(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate.
What is the SMILES notation for [(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate?
The canonical SMILES for [(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate is CC(=O)O[C@H](CC[C@@H](C)C[C@@H](C)[C@H](C/C=C/Cl)OC(C)=O)C/C(=C\Cl)Cc1ccccc1.
What is the InChIKey of [(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate?
The InChIKey is KZZHQROVUBIQFD-VXUDHDTCSA-N. The full InChI is InChI=1S/C26H36Cl2O4/c1-19(15-20(2)26(11-8-14-27)32-22(4)30)12-13-25(31-21(3)29)17-24(18-28)16-23-9-6-5-7-10-23/h5-10,14,18-20,25-26H,11-13,15-17H2,1-4H3/b14-8+,24-18-/t19-,20-,25-,26+/m1/s1.
What are the key properties of [(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate?
[(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate has a molecular weight of 483.48 g/mol, XLogP of 7.19, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,4R,7R,9R,10S,12E)-10-acetyloxy-2-benzyl-1,13-dichloro-7,9-dimethyltrideca-1,12-dien-4-yl] acetate is sourced from PubChem (CID 162666319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).