(3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol

C32H38O4Si — CID 102210980

IUPAC(3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol
SMILESC=C[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C32H38O4Si/c1-5-30(34-23-26-15-9-6-10-16-26)32(36-25-28-19-13-8-14-20-28)31(29(33)21-22-37(2,3)4)35-24-27-17-11-7-12-18-27/h5-20,29-33H,1,23-25H2,2-4H3/t29-,30+,31+,32+/m1/s1
InChIKeyDCEQKXRAJDBCGN-ZLESDFJESA-N
MW514.74 g/mol
LogP6.17
Rot. Bonds13

About (3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol

(3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol (PubChem CID 102210980) has the molecular formula C32H38O4Si and a molecular weight of 514.74 g/mol. Its IUPAC name is (3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol.

Molecular Properties

Compound Name(3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol
PubChem CID102210980
Molecular FormulaC32H38O4Si
Molecular Weight514.74 g/mol
Exact Mass514.25
IUPAC Name(3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol
SMILESC=C[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)C#C[Si](C)(C)C
InChIInChI=1S/C32H38O4Si/c1-5-30(34-23-26-15-9-6-10-16-26)32(36-25-28-19-13-8-14-20-28)31(29(33)21-22-37(2,3)4)35-24-27-17-11-7-12-18-27/h5-20,29-33H,1,23-25H2,2-4H3/t29-,30+,31+,32+/m1/s1
InChIKeyDCEQKXRAJDBCGN-ZLESDFJESA-N
XLogP6.17
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 57078353
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ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate
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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol?
The IUPAC name of (3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol (CID 102210980) is (3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol.
What is the SMILES notation for (3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol?
The canonical SMILES for (3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol is C=C[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)C#C[Si](C)(C)C.
What is the InChIKey of (3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol?
The InChIKey is DCEQKXRAJDBCGN-ZLESDFJESA-N. The full InChI is InChI=1S/C32H38O4Si/c1-5-30(34-23-26-15-9-6-10-16-26)32(36-25-28-19-13-8-14-20-28)31(29(33)21-22-37(2,3)4)35-24-27-17-11-7-12-18-27/h5-20,29-33H,1,23-25H2,2-4H3/t29-,30+,31+,32+/m1/s1.
What are the key properties of (3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol?
(3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol has a molecular weight of 514.74 g/mol, XLogP of 6.17, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-1-trimethylsilyloct-7-en-1-yn-3-ol is sourced from PubChem (CID 102210980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).