[(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate

C33H44O7Si2 — CID 10996578

IUPAC[(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate
SMILESCC(=O)OC[C@H](/C=C\[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C#C[Si](C)(C)C)OC(C)=O)OC(C)=O
InChIInChI=1S/C33H44O7Si2/c1-25(34)37-24-28(38-26(2)35)20-21-32(31(39-27(3)36)22-23-41(7,8)9)40-42(33(4,5)6,29-16-12-10-13-17-29)30-18-14-11-15-19-30/h10-21,28,31-32H,24H2,1-9H3/b21-20-/t28-,31+,32+/m0/s1
InChIKeyUFWMWTGHPGAEGM-LKJXFVNVSA-N
MW608.88 g/mol
LogP4.80
Rot. Bonds11

About [(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate

[(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate (PubChem CID 10996578) has the molecular formula C33H44O7Si2 and a molecular weight of 608.88 g/mol. Its IUPAC name is [(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate.

Molecular Properties

Compound Name[(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate
PubChem CID10996578
Molecular FormulaC33H44O7Si2
Molecular Weight608.88 g/mol
Exact Mass608.26
IUPAC Name[(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate
SMILESCC(=O)OC[C@H](/C=C\[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C#C[Si](C)(C)C)OC(C)=O)OC(C)=O
InChIInChI=1S/C33H44O7Si2/c1-25(34)37-24-28(38-26(2)35)20-21-32(31(39-27(3)36)22-23-41(7,8)9)40-42(33(4,5)6,29-16-12-10-13-17-29)30-18-14-11-15-19-30/h10-21,28,31-32H,24H2,1-9H3/b21-20-/t28-,31+,32+/m0/s1
InChIKeyUFWMWTGHPGAEGM-LKJXFVNVSA-N
XLogP4.80
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.88
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate?
The IUPAC name of [(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate (CID 10996578) is [(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate.
What is the SMILES notation for [(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate?
The canonical SMILES for [(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate is CC(=O)OC[C@H](/C=C\[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C#C[Si](C)(C)C)OC(C)=O)OC(C)=O.
What is the InChIKey of [(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate?
The InChIKey is UFWMWTGHPGAEGM-LKJXFVNVSA-N. The full InChI is InChI=1S/C33H44O7Si2/c1-25(34)37-24-28(38-26(2)35)20-21-32(31(39-27(3)36)22-23-41(7,8)9)40-42(33(4,5)6,29-16-12-10-13-17-29)30-18-14-11-15-19-30/h10-21,28,31-32H,24H2,1-9H3/b21-20-/t28-,31+,32+/m0/s1.
What are the key properties of [(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate?
[(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate has a molecular weight of 608.88 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S,5R,6R)-2,6-diacetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloct-3-en-7-ynyl] acetate is sourced from PubChem (CID 10996578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).