methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate

C31H56O8Si — CID 91070604

About methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate

methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate (PubChem CID 91070604) has the molecular formula C31H56O8Si and a molecular weight of 584.87 g/mol. Its IUPAC name is methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate.

Molecular Properties

• Compound Name: methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate
• PubChem CID: 91070604
• Molecular Formula: C31H56O8Si
• Molecular Weight: 584.87 g/mol
• Exact Mass: 584.37
• IUPAC Name: methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate
• SMILES: COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCCC(C)=CCC(OC(C)=O)C(C)=O
• InChI: InChI=1S/C31H56O8Si/c1-20(17-18-25(23(4)32)38-24(5)33)15-14-16-21(2)28(35)22(3)29(36)31(9,10)26(19-27(34)37-11)39-40(12,13)30(6,7)8/h17,21-22,25-26,28,35H,14-16,18-19H2,1-13H3/t21-,22+,25?,26-,28-/m0/s1
• InChIKey: AKAPATXXSNVQBD-VQGRAAGCSA-N
• XLogP: 6.20
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.87
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate?

The IUPAC name of methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate (CID 91070604) is methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate.

What is the SMILES notation for methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate?

The canonical SMILES for methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate is COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCCC(C)=CCC(OC(C)=O)C(C)=O.

What is the InChIKey of methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate?

The InChIKey is AKAPATXXSNVQBD-VQGRAAGCSA-N. The full InChI is InChI=1S/C31H56O8Si/c1-20(17-18-25(23(4)32)38-24(5)33)15-14-16-21(2)28(35)22(3)29(36)31(9,10)26(19-27(34)37-11)39-40(12,13)30(6,7)8/h17,21-22,25-26,28,35H,14-16,18-19H2,1-13H3/t21-,22+,25?,26-,28-/m0/s1.

What are the key properties of methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate?

methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate has a molecular weight of 584.87 g/mol, XLogP of 6.20, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate is sourced from PubChem (CID 91070604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).