(3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one

C30H54BrIO2Si — CID 11204696

About (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one

(3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one (PubChem CID 11204696) has the molecular formula C30H54BrIO2Si and a molecular weight of 681.65 g/mol. Its IUPAC name is (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one.

Molecular Properties

• Compound Name: (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one
• PubChem CID: 11204696
• Molecular Formula: C30H54BrIO2Si
• Molecular Weight: 681.65 g/mol
• Exact Mass: 680.21
• IUPAC Name: (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one
• SMILES: CC/C(I)=C/[C@H](C)C/C=C/C(Br)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C30H54BrIO2Si/c1-13-24(10)30(34-35(20(3)4,21(5)6)22(7)8)26(12)29(33)25(11)19-27(31)17-15-16-23(9)18-28(32)14-2/h15,17-26,30H,13-14,16H2,1-12H3/b17-15+,27-19-,28-18-/t23-,24+,25-,26-,30-/m1/s1
• InChIKey: ULAYUWNSEJNASY-PYUKDQRZSA-N
• XLogP: 11.02
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.65
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one?

The IUPAC name of (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one (CID 11204696) is (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one.

What is the SMILES notation for (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one?

The canonical SMILES for (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one is CC/C(I)=C/[C@H](C)C/C=C/C(Br)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)CC.

What is the InChIKey of (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one?

The InChIKey is ULAYUWNSEJNASY-PYUKDQRZSA-N. The full InChI is InChI=1S/C30H54BrIO2Si/c1-13-24(10)30(34-35(20(3)4,21(5)6)22(7)8)26(12)29(33)25(11)19-27(31)17-15-16-23(9)18-28(32)14-2/h15,17-26,30H,13-14,16H2,1-12H3/b17-15+,27-19-,28-18-/t23-,24+,25-,26-,30-/m1/s1.

What are the key properties of (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one?

(3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one has a molecular weight of 681.65 g/mol, XLogP of 11.02, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5S,7R,8Z,10E,13R,14Z)-9-bromo-15-iodo-3,5,7,13-tetramethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one is sourced from PubChem (CID 11204696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).