(2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one

C28H46O2Si — CID 135070558

About (2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one

(2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one (PubChem CID 135070558) has the molecular formula C28H46O2Si and a molecular weight of 442.76 g/mol. Its IUPAC name is (2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one.

Molecular Properties

• Compound Name: (2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
• PubChem CID: 135070558
• Molecular Formula: C28H46O2Si
• Molecular Weight: 442.76 g/mol
• Exact Mass: 442.33
• IUPAC Name: (2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
• SMILES: C=C1C2=CC(=O)C[C@]1(C)CC/C(C)=C/CC/C(C)=C/[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C28H46O2Si/c1-19(2)31(20(3)4,21(5)6)30-27-16-23(8)13-11-12-22(7)14-15-28(10)18-25(29)17-26(27)24(28)9/h12,16-17,19-21,27H,9,11,13-15,18H2,1-8,10H3/b22-12+,23-16+/t27-,28-/m0/s1
• InChIKey: SBMMVUBTZBTEER-MBMBXUCDSA-N
• XLogP: 8.48
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.76
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one?

The IUPAC name of (2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one (CID 135070558) is (2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one.

What is the SMILES notation for (2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one?

The canonical SMILES for (2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one is C=C1C2=CC(=O)C[C@]1(C)CC/C(C)=C/CC/C(C)=C/[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of (2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one?

The InChIKey is SBMMVUBTZBTEER-MBMBXUCDSA-N. The full InChI is InChI=1S/C28H46O2Si/c1-19(2)31(20(3)4,21(5)6)30-27-16-23(8)13-11-12-22(7)14-15-28(10)18-25(29)17-26(27)24(28)9/h12,16-17,19-21,27H,9,11,13-15,18H2,1-8,10H3/b22-12+,23-16+/t27-,28-/m0/s1.

What are the key properties of (2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one?

(2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one has a molecular weight of 442.76 g/mol, XLogP of 8.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3E,7E,11S)-4,8,11-trimethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one is sourced from PubChem (CID 135070558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).