trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane

C40H44O5Si — CID 102072085

About trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane

trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane (PubChem CID 102072085) has the molecular formula C40H44O5Si and a molecular weight of 632.87 g/mol. Its IUPAC name is trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane.

Molecular Properties

• Compound Name: trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane
• PubChem CID: 102072085
• Molecular Formula: C40H44O5Si
• Molecular Weight: 632.87 g/mol
• Exact Mass: 632.30
• IUPAC Name: trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane
• SMILES: C[Si](C)(C)C#C/C=C1\O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C40H44O5Si/c1-46(2,3)26-16-25-36-38(42-28-33-19-10-5-11-20-33)40(44-30-35-23-14-7-15-24-35)39(43-29-34-21-12-6-13-22-34)37(45-36)31-41-27-32-17-8-4-9-18-32/h4-15,17-25,37-40H,27-31H2,1-3H3/b36-25-/t37-,38+,39-,40-/m1/s1
• InChIKey: XXFDSCKIFLTPRH-AXEKRYAXSA-N
• XLogP: 8.12
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.87
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane?

The IUPAC name of trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane (CID 102072085) is trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane.

What is the SMILES notation for trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane?

The canonical SMILES for trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane is C[Si](C)(C)C#C/C=C1\O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane?

The InChIKey is XXFDSCKIFLTPRH-AXEKRYAXSA-N. The full InChI is InChI=1S/C40H44O5Si/c1-46(2,3)26-16-25-36-38(42-28-33-19-10-5-11-20-33)40(44-30-35-23-14-7-15-24-35)39(43-29-34-21-12-6-13-22-34)37(45-36)31-41-27-32-17-8-4-9-18-32/h4-15,17-25,37-40H,27-31H2,1-3H3/b36-25-/t37-,38+,39-,40-/m1/s1.

What are the key properties of trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane?

trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane has a molecular weight of 632.87 g/mol, XLogP of 8.12, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[(3Z)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]prop-1-ynyl]silane is sourced from PubChem (CID 102072085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).