trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate

C29H46O8Si — CID 89023994

About trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate

trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate (PubChem CID 89023994) has the molecular formula C29H46O8Si and a molecular weight of 550.77 g/mol. Its IUPAC name is trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate.

Molecular Properties

• Compound Name: trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate
• PubChem CID: 89023994
• Molecular Formula: C29H46O8Si
• Molecular Weight: 550.77 g/mol
• Exact Mass: 550.30
• IUPAC Name: trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate
• SMILES: COc1cc(OC)c(C(=O)OC[Si](C)(C)C)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\C[C@@H](C)O)c1OC
• InChI: InChI=1S/C29H46O8Si/c1-19(13-11-14-20(2)30)26-22(36-29(3,4)37-26)16-12-15-21-25(28(31)35-18-38(8,9)10)23(32-5)17-24(33-6)27(21)34-7/h11-13,15,17,19-20,22,26,30H,14,16,18H2,1-10H3/b13-11-,15-12+/t19?,20-,22+,26-/m1/s1
• InChIKey: RYPAHRFOTXNXAE-JOVTVYSASA-N
• XLogP: 5.63
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.77
LogP ≤ 5	5.63
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 trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate?

The IUPAC name of trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate (CID 89023994) is trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate.

What is the SMILES notation for trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate?

The canonical SMILES for trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate is COc1cc(OC)c(C(=O)OC[Si](C)(C)C)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\C[C@@H](C)O)c1OC.

What is the InChIKey of trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate?

The InChIKey is RYPAHRFOTXNXAE-JOVTVYSASA-N. The full InChI is InChI=1S/C29H46O8Si/c1-19(13-11-14-20(2)30)26-22(36-29(3,4)37-26)16-12-15-21-25(28(31)35-18-38(8,9)10)23(32-5)17-24(33-6)27(21)34-7/h11-13,15,17,19-20,22,26,30H,14,16,18H2,1-10H3/b13-11-,15-12+/t19?,20-,22+,26-/m1/s1.

What are the key properties of trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate?

trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate has a molecular weight of 550.77 g/mol, XLogP of 5.63, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4,6-trimethoxybenzoate is sourced from PubChem (CID 89023994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).