(Z,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxoheptadec-12-en-16-ynoic acid

C34H64O5Si2 — CID 134957248

About (Z,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxoheptadec-12-en-16-ynoic acid

(Z,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxoheptadec-12-en-16-ynoic acid (PubChem CID 134957248) has the molecular formula C34H64O5Si2 and a molecular weight of 609.05 g/mol. Its IUPAC name is (Z,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxoheptadec-12-en-16-ynoic acid.

Molecular Properties

• Compound Name: (Z,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxoheptadec-12-en-16-ynoic acid
• PubChem CID: 134957248
• Molecular Formula: C34H64O5Si2
• Molecular Weight: 609.05 g/mol
• Exact Mass: 608.43
• IUPAC Name: (Z,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxoheptadec-12-en-16-ynoic acid
• SMILES: C#CCC/C=C(/C)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C34H64O5Si2/c1-17-18-19-21-25(2)22-20-23-26(3)30(39-41(15,16)33(8,9)10)27(4)31(37)34(11,12)28(24-29(35)36)38-40(13,14)32(5,6)7/h1,21,26-28,30H,18-20,22-24H2,2-16H3,(H,35,36)/b25-21-/t26-,27+,28-,30-/m0/s1
• InChIKey: XTHWYYXTMWTYDS-VJZVPUHUSA-N
• XLogP: 9.64
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.05
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxoheptadec-12-en-16-ynoic acid?

The IUPAC name of (Z,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxoheptadec-12-en-16-ynoic acid (CID 134957248) is (Z,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxoheptadec-12-en-16-ynoic acid.

What is the SMILES notation for (Z,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxoheptadec-12-en-16-ynoic acid?

The canonical SMILES for (Z,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxoheptadec-12-en-16-ynoic acid is C#CCC/C=C(/C)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (Z,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxoheptadec-12-en-16-ynoic acid?

The InChIKey is XTHWYYXTMWTYDS-VJZVPUHUSA-N. The full InChI is InChI=1S/C34H64O5Si2/c1-17-18-19-21-25(2)22-20-23-26(3)30(39-41(15,16)33(8,9)10)27(4)31(37)34(11,12)28(24-29(35)36)38-40(13,14)32(5,6)7/h1,21,26-28,30H,18-20,22-24H2,2-16H3,(H,35,36)/b25-21-/t26-,27+,28-,30-/m0/s1.

What are the key properties of (Z,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxoheptadec-12-en-16-ynoic acid?

(Z,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxoheptadec-12-en-16-ynoic acid has a molecular weight of 609.05 g/mol, XLogP of 9.64, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxoheptadec-12-en-16-ynoic acid is sourced from PubChem (CID 134957248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).