(5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one

C28H48O3Si — CID 11155419

About (5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one

(5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one (PubChem CID 11155419) has the molecular formula C28H48O3Si and a molecular weight of 460.78 g/mol. Its IUPAC name is (5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one
• PubChem CID: 11155419
• Molecular Formula: C28H48O3Si
• Molecular Weight: 460.78 g/mol
• Exact Mass: 460.34
• IUPAC Name: (5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one
• SMILES: C=CCC/C=C(\C)CC[C@]1(C)C(=O)C(C(C=C)O[Si](C)(C)C(C)(C)C)=C(OCC)C[C@H]1C
• InChI: InChI=1S/C28H48O3Si/c1-12-15-16-17-21(4)18-19-28(9)22(5)20-24(30-14-3)25(26(28)29)23(13-2)31-32(10,11)27(6,7)8/h12-13,17,22-23H,1-2,14-16,18-20H2,3-11H3/b21-17+/t22-,23?,28+/m1/s1
• InChIKey: NURPTCORAHACJE-WCUWNCJYSA-N
• XLogP: 8.16
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.78
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one?

The IUPAC name of (5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one (CID 11155419) is (5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one.

What is the SMILES notation for (5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one?

The canonical SMILES for (5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one is C=CCC/C=C(\C)CC[C@]1(C)C(=O)C(C(C=C)O[Si](C)(C)C(C)(C)C)=C(OCC)C[C@H]1C.

What is the InChIKey of (5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one?

The InChIKey is NURPTCORAHACJE-WCUWNCJYSA-N. The full InChI is InChI=1S/C28H48O3Si/c1-12-15-16-17-21(4)18-19-28(9)22(5)20-24(30-14-3)25(26(28)29)23(13-2)31-32(10,11)27(6,7)8/h12-13,17,22-23H,1-2,14-16,18-20H2,3-11H3/b21-17+/t22-,23?,28+/m1/s1.

What are the key properties of (5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one?

(5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one has a molecular weight of 460.78 g/mol, XLogP of 8.16, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-3-ethoxy-5,6-dimethyl-6-[(3E)-3-methylocta-3,7-dienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 11155419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).