(3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one

C34H70O4Si3 — CID 25108383

About (3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one

(3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one (PubChem CID 25108383) has the molecular formula C34H70O4Si3 and a molecular weight of 627.19 g/mol. Its IUPAC name is (3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one.

Molecular Properties

• Compound Name: (3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one
• PubChem CID: 25108383
• Molecular Formula: C34H70O4Si3
• Molecular Weight: 627.19 g/mol
• Exact Mass: 626.46
• IUPAC Name: (3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one
• SMILES: C=C/C=C\[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C[C@H](O[Si](CC)(CC)CC)C(C)=O
• InChI: InChI=1S/C34H70O4Si3/c1-15-25-26-28(11)33(37-40(19-5,20-6)21-7)30(13)34(38-41(22-8,23-9)24-10)29(12)27-32(31(14)35)36-39(16-2,17-3)18-4/h15,25-26,28-30,32-34H,1,16-24,27H2,2-14H3/b26-25-/t28-,29-,30-,32-,33-,34-/m0/s1
• InChIKey: NUZJJTNOXULNGV-JNWFACKISA-N
• XLogP: 10.79
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.19
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one?

The IUPAC name of (3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one (CID 25108383) is (3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one.

What is the SMILES notation for (3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one?

The canonical SMILES for (3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one is C=C/C=C\[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C[C@H](O[Si](CC)(CC)CC)C(C)=O.

What is the InChIKey of (3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one?

The InChIKey is NUZJJTNOXULNGV-JNWFACKISA-N. The full InChI is InChI=1S/C34H70O4Si3/c1-15-25-26-28(11)33(37-40(19-5,20-6)21-7)30(13)34(38-41(22-8,23-9)24-10)29(12)27-32(31(14)35)36-39(16-2,17-3)18-4/h15,25-26,28-30,32-34H,1,16-24,27H2,2-14H3/b26-25-/t28-,29-,30-,32-,33-,34-/m0/s1.

What are the key properties of (3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one?

(3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one has a molecular weight of 627.19 g/mol, XLogP of 10.79, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one is sourced from PubChem (CID 25108383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).