2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate

C39H56O6Si — CID 58304980

IUPAC2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
SMILESCOc1ccc(CO[C@H]2CCC[C@@H]2/C=C\C(C)C2OC(C)(C)OC2C/C=C/c2cc(C)cc(C)c2C(=O)OCC[Si](C)(C)C)cc1
InChIInChI=1S/C39H56O6Si/c1-27-24-29(3)36(38(40)42-22-23-46(7,8)9)32(25-27)13-11-15-35-37(45-39(4,5)44-35)28(2)16-19-31-12-10-14-34(31)43-26-30-17-20-33(41-6)21-18-30/h11,13,16-21,24-25,28,31,34-35,37H,10,12,14-15,22-23,26H2,1-9H3/b13-11+,19-16-/t28?,31-,34+,35?,37?/m1/s1
InChIKeyVQQCJWFFYCNLDG-MJIYUYRASA-N
MW648.96 g/mol
LogP9.31
Rot. Bonds14

About 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate

2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate (PubChem CID 58304980) has the molecular formula C39H56O6Si and a molecular weight of 648.96 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
PubChem CID58304980
Molecular FormulaC39H56O6Si
Molecular Weight648.96 g/mol
Exact Mass648.38
IUPAC Name2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
SMILESCOc1ccc(CO[C@H]2CCC[C@@H]2/C=C\C(C)C2OC(C)(C)OC2C/C=C/c2cc(C)cc(C)c2C(=O)OCC[Si](C)(C)C)cc1
InChIInChI=1S/C39H56O6Si/c1-27-24-29(3)36(38(40)42-22-23-46(7,8)9)32(25-27)13-11-15-35-37(45-39(4,5)44-35)28(2)16-19-31-12-10-14-34(31)43-26-30-17-20-33(41-6)21-18-30/h11,13,16-21,24-25,28,31,34-35,37H,10,12,14-15,22-23,26H2,1-9H3/b13-11+,19-16-/t28?,31-,34+,35?,37?/m1/s1
InChIKeyVQQCJWFFYCNLDG-MJIYUYRASA-N
XLogP9.31
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.96
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
The IUPAC name of 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate (CID 58304980) is 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
The canonical SMILES for 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate is COc1ccc(CO[C@H]2CCC[C@@H]2/C=C\C(C)C2OC(C)(C)OC2C/C=C/c2cc(C)cc(C)c2C(=O)OCC[Si](C)(C)C)cc1.
What is the InChIKey of 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
The InChIKey is VQQCJWFFYCNLDG-MJIYUYRASA-N. The full InChI is InChI=1S/C39H56O6Si/c1-27-24-29(3)36(38(40)42-22-23-46(7,8)9)32(25-27)13-11-15-35-37(45-39(4,5)44-35)28(2)16-19-31-12-10-14-34(31)43-26-30-17-20-33(41-6)21-18-30/h11,13,16-21,24-25,28,31,34-35,37H,10,12,14-15,22-23,26H2,1-9H3/b13-11+,19-16-/t28?,31-,34+,35?,37?/m1/s1.
What are the key properties of 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate has a molecular weight of 648.96 g/mol, XLogP of 9.31, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate is sourced from PubChem (CID 58304980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).