(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde

C21H38O3Si — CID 10338930

About (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde

(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde (PubChem CID 10338930) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde.

Molecular Properties

• Compound Name: (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde
• PubChem CID: 10338930
• Molecular Formula: C21H38O3Si
• Molecular Weight: 366.62 g/mol
• Exact Mass: 366.26
• IUPAC Name: (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde
• SMILES: CCCCCCCC1=C(C=O)[C@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)CC1
• InChI: InChI=1S/C21H38O3Si/c1-7-8-9-10-11-12-17-13-14-20(19(16-23)18(17)15-22)24-25(5,6)21(2,3)4/h15-16,19-20H,7-14H2,1-6H3/t19-,20-/m0/s1
• InChIKey: LGVBPVPUJWXCPH-PMACEKPBSA-N
• XLogP: 5.84
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.62
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde?

The IUPAC name of (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde (CID 10338930) is (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde.

What is the SMILES notation for (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde?

The canonical SMILES for (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde is CCCCCCCC1=C(C=O)[C@H](C=O)[C@@H](O[Si](C)(C)C(C)(C)C)CC1.

What is the InChIKey of (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde?

The InChIKey is LGVBPVPUJWXCPH-PMACEKPBSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-7-8-9-10-11-12-17-13-14-20(19(16-23)18(17)15-22)24-25(5,6)21(2,3)4/h15-16,19-20H,7-14H2,1-6H3/t19-,20-/m0/s1.

What are the key properties of (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde?

(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde has a molecular weight of 366.62 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-heptylcyclohex-2-ene-1,2-dicarbaldehyde is sourced from PubChem (CID 10338930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).