ethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate

C32H44O5Si — CID 23635574

IUPACethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate
SMILESCCOC(=O)/C=C\C=C\[C@@H](C)[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C32H44O5Si/c1-8-34-30(33)22-16-15-17-25(2)29-23-26(36-32(6,7)37-29)24-35-38(31(3,4)5,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h9-22,25-26,29H,8,23-24H2,1-7H3/b17-15+,22-16-/t25-,26+,29+/m1/s1
InChIKeyQRRYHDHZKABEFF-YMHQCVFRSA-N
MW536.79 g/mol
LogP5.78
Rot. Bonds10

About ethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate

ethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate (PubChem CID 23635574) has the molecular formula C32H44O5Si and a molecular weight of 536.79 g/mol. Its IUPAC name is ethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate
PubChem CID23635574
Molecular FormulaC32H44O5Si
Molecular Weight536.79 g/mol
Exact Mass536.30
IUPAC Nameethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate
SMILESCCOC(=O)/C=C\C=C\[C@@H](C)[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C32H44O5Si/c1-8-34-30(33)22-16-15-17-25(2)29-23-26(36-32(6,7)37-29)24-35-38(31(3,4)5,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h9-22,25-26,29H,8,23-24H2,1-7H3/b17-15+,22-16-/t25-,26+,29+/m1/s1
InChIKeyQRRYHDHZKABEFF-YMHQCVFRSA-N
XLogP5.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate 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 ethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate (CID 23635574) is ethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate is CCOC(=O)/C=C\C=C\[C@@H](C)[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of ethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate?
The InChIKey is QRRYHDHZKABEFF-YMHQCVFRSA-N. The full InChI is InChI=1S/C32H44O5Si/c1-8-34-30(33)22-16-15-17-25(2)29-23-26(36-32(6,7)37-29)24-35-38(31(3,4)5,27-18-11-9-12-19-27)28-20-13-10-14-21-28/h9-22,25-26,29H,8,23-24H2,1-7H3/b17-15+,22-16-/t25-,26+,29+/m1/s1.
What are the key properties of ethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate?
ethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate has a molecular weight of 536.79 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E,6R)-6-[(4S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]hepta-2,4-dienoate is sourced from PubChem (CID 23635574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).