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]-4,6-dimethoxybenzoate

C28H44O7Si — CID 89023999

IUPACtrimethylsilylmethyl 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]-4,6-dimethoxybenzoate
SMILESCOc1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\C[C@@H](C)O)c(C(=O)OC[Si](C)(C)C)c(OC)c1
InChIInChI=1S/C28H44O7Si/c1-19(12-10-13-20(2)29)26-23(34-28(3,4)35-26)15-11-14-21-16-22(31-5)17-24(32-6)25(21)27(30)33-18-36(7,8)9/h10-12,14,16-17,19-20,23,26,29H,13,15,18H2,1-9H3/b12-10-,14-11+/t19?,20-,23+,26-/m1/s1
InChIKeyWVDYMIYKPGAKDO-GNQNREFKSA-N
MW520.74 g/mol
LogP5.62
Rot. Bonds12

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]-4,6-dimethoxybenzoate

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]-4,6-dimethoxybenzoate (PubChem CID 89023999) has the molecular formula C28H44O7Si and a molecular weight of 520.74 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]-4,6-dimethoxybenzoate.

Molecular Properties

Compound Nametrimethylsilylmethyl 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]-4,6-dimethoxybenzoate
PubChem CID89023999
Molecular FormulaC28H44O7Si
Molecular Weight520.74 g/mol
Exact Mass520.29
IUPAC Nametrimethylsilylmethyl 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]-4,6-dimethoxybenzoate
SMILESCOc1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\C[C@@H](C)O)c(C(=O)OC[Si](C)(C)C)c(OC)c1
InChIInChI=1S/C28H44O7Si/c1-19(12-10-13-20(2)29)26-23(34-28(3,4)35-26)15-11-14-21-16-22(31-5)17-24(32-6)25(21)27(30)33-18-36(7,8)9/h10-12,14,16-17,19-20,23,26,29H,13,15,18H2,1-9H3/b12-10-,14-11+/t19?,20-,23+,26-/m1/s1
InChIKeyWVDYMIYKPGAKDO-GNQNREFKSA-N
XLogP5.62
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.74
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]-4,6-dimethoxybenzoate?
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]-4,6-dimethoxybenzoate (CID 89023999) 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]-4,6-dimethoxybenzoate.
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]-4,6-dimethoxybenzoate?
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]-4,6-dimethoxybenzoate is COc1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\C[C@@H](C)O)c(C(=O)OC[Si](C)(C)C)c(OC)c1.
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]-4,6-dimethoxybenzoate?
The InChIKey is WVDYMIYKPGAKDO-GNQNREFKSA-N. The full InChI is InChI=1S/C28H44O7Si/c1-19(12-10-13-20(2)29)26-23(34-28(3,4)35-26)15-11-14-21-16-22(31-5)17-24(32-6)25(21)27(30)33-18-36(7,8)9/h10-12,14,16-17,19-20,23,26,29H,13,15,18H2,1-9H3/b12-10-,14-11+/t19?,20-,23+,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]-4,6-dimethoxybenzoate?
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]-4,6-dimethoxybenzoate has a molecular weight of 520.74 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4,6-dimethoxybenzoate is sourced from PubChem (CID 89023999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).