tert-butyl-[3-[(1R,3S,5R,7R,8S,10R,12R,14S,16R,17Z,20S,22R,24S,29R,31S)-8-[tert-butyl(dimethyl)silyl]oxy-7,20,28,29,31-pentamethyl-2,6,11,15,21,25,30-heptaoxaheptacyclo[18.12.0.03,16.05,14.07,12.022,31.024,29]dotriaconta-17,27-dien-10-yl]propoxy]-diphenylsilane

About tert-butyl-[3-[(1R,3S,5R,7R,8S,10R,12R,14S,16R,17Z,20S,22R,24S,29R,31S)-8-[tert-butyl(dimethyl)silyl]oxy-7,20,28,29,31-pentamethyl-2,6,11,15,21,25,30-heptaoxaheptacyclo[18.12.0.03,16.05,14.07,12.022,31.024,29]dotriaconta-17,27-dien-10-yl]propoxy]-diphenylsilane

tert-butyl-[3-[(1R,3S,5R,7R,8S,10R,12R,14S,16R,17Z,20S,22R,24S,29R,31S)-8-[tert-butyl(dimethyl)silyl]oxy-7,20,28,29,31-pentamethyl-2,6,11,15,21,25,30-heptaoxaheptacyclo[18.12.0.03,16.05,14.07,12.022,31.024,29]dotriaconta-17,27-dien-10-yl]propoxy]-diphenylsilane (PubChem CID 10887541) has the molecular formula C55H82O9Si2 and a molecular weight of 943.42 g/mol. Its IUPAC name is tert-butyl-[3-[(1R,3S,5R,7R,8S,10R,12R,14S,16R,17Z,20S,22R,24S,29R,31S)-8-[tert-butyl(dimethyl)silyl]oxy-7,20,28,29,31-pentamethyl-2,6,11,15,21,25,30-heptaoxaheptacyclo[18.12.0.03,16.05,14.07,12.022,31.024,29]dotriaconta-17,27-dien-10-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Name	tert-butyl-[3-[(1R,3S,5R,7R,8S,10R,12R,14S,16R,17Z,20S,22R,24S,29R,31S)-8-[tert-butyl(dimethyl)silyl]oxy-7,20,28,29,31-pentamethyl-2,6,11,15,21,25,30-heptaoxaheptacyclo[18.12.0.03,16.05,14.07,12.022,31.024,29]dotriaconta-17,27-dien-10-yl]propoxy]-diphenylsilane
PubChem CID	10887541
Molecular Formula	C55H82O9Si2
Molecular Weight	943.42 g/mol
Exact Mass	942.55
IUPAC Name	tert-butyl-[3-[(1R,3S,5R,7R,8S,10R,12R,14S,16R,17Z,20S,22R,24S,29R,31S)-8-[tert-butyl(dimethyl)silyl]oxy-7,20,28,29,31-pentamethyl-2,6,11,15,21,25,30-heptaoxaheptacyclo[18.12.0.03,16.05,14.07,12.022,31.024,29]dotriaconta-17,27-dien-10-yl]propoxy]-diphenylsilane
SMILES	CC1=CCO[C@H]2C[C@H]3O[C@@]4(C)C/C=C\[C@H]5O[C@H]6C[C@H]7O[C@H](CCCO[Si](c8ccccc8)(c8ccccc8)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]7(C)O[C@@H]6C[C@@H]5O[C@@H]4C[C@]3(C)O[C@]12C
InChI	InChI=1S/C55H82O9Si2/c1-37-28-31-56-46-35-45-53(9,64-54(37,46)10)36-49-52(8,62-45)29-20-27-41-42(60-49)33-44-43(59-41)34-47-55(11,61-44)48(63-65(12,13)50(2,3)4)32-38(58-47)22-21-30-57-66(51(5,6)7,39-23-16-14-17-24-39)40-25-18-15-19-26-40/h14-20,23-28,38,41-49H,21-22,29-36H2,1-13H3/b27-20-/t38-,41-,42+,43+,44-,45-,46+,47-,48+,49-,52+,53+,54-,55-/m1/s1
InChIKey	QWMNVXKLHWFUHF-XZJPPSSPSA-N
XLogP	10.14
TPSA	83.07 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.42
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(1R,3S,5R,7R,8S,10R,12R,14S,16R,17Z,20S,22R,24S,29R,31S)-8-[tert-butyl(dimethyl)silyl]oxy-7,20,28,29,31-pentamethyl-2,6,11,15,21,25,30-heptaoxaheptacyclo[18.12.0.03,16.05,14.07,12.022,31.024,29]dotriaconta-17,27-dien-10-yl]propoxy]-diphenylsilane?

The IUPAC name of tert-butyl-[3-[(1R,3S,5R,7R,8S,10R,12R,14S,16R,17Z,20S,22R,24S,29R,31S)-8-[tert-butyl(dimethyl)silyl]oxy-7,20,28,29,31-pentamethyl-2,6,11,15,21,25,30-heptaoxaheptacyclo[18.12.0.03,16.05,14.07,12.022,31.024,29]dotriaconta-17,27-dien-10-yl]propoxy]-diphenylsilane (CID 10887541) is tert-butyl-[3-[(1R,3S,5R,7R,8S,10R,12R,14S,16R,17Z,20S,22R,24S,29R,31S)-8-[tert-butyl(dimethyl)silyl]oxy-7,20,28,29,31-pentamethyl-2,6,11,15,21,25,30-heptaoxaheptacyclo[18.12.0.03,16.05,14.07,12.022,31.024,29]dotriaconta-17,27-dien-10-yl]propoxy]-diphenylsilane.

What is the SMILES notation for tert-butyl-[3-[(1R,3S,5R,7R,8S,10R,12R,14S,16R,17Z,20S,22R,24S,29R,31S)-8-[tert-butyl(dimethyl)silyl]oxy-7,20,28,29,31-pentamethyl-2,6,11,15,21,25,30-heptaoxaheptacyclo[18.12.0.03,16.05,14.07,12.022,31.024,29]dotriaconta-17,27-dien-10-yl]propoxy]-diphenylsilane?

The canonical SMILES for tert-butyl-[3-[(1R,3S,5R,7R,8S,10R,12R,14S,16R,17Z,20S,22R,24S,29R,31S)-8-[tert-butyl(dimethyl)silyl]oxy-7,20,28,29,31-pentamethyl-2,6,11,15,21,25,30-heptaoxaheptacyclo[18.12.0.03,16.05,14.07,12.022,31.024,29]dotriaconta-17,27-dien-10-yl]propoxy]-diphenylsilane is CC1=CCO[C@H]2C[C@H]3O[C@@]4(C)C/C=C\[C@H]5O[C@H]6C[C@H]7O[C@H](CCCO[Si](c8ccccc8)(c8ccccc8)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]7(C)O[C@@H]6C[C@@H]5O[C@@H]4C[C@]3(C)O[C@]12C.

What is the InChIKey of tert-butyl-[3-[(1R,3S,5R,7R,8S,10R,12R,14S,16R,17Z,20S,22R,24S,29R,31S)-8-[tert-butyl(dimethyl)silyl]oxy-7,20,28,29,31-pentamethyl-2,6,11,15,21,25,30-heptaoxaheptacyclo[18.12.0.03,16.05,14.07,12.022,31.024,29]dotriaconta-17,27-dien-10-yl]propoxy]-diphenylsilane?

The InChIKey is QWMNVXKLHWFUHF-XZJPPSSPSA-N. The full InChI is InChI=1S/C55H82O9Si2/c1-37-28-31-56-46-35-45-53(9,64-54(37,46)10)36-49-52(8,62-45)29-20-27-41-42(60-49)33-44-43(59-41)34-47-55(11,61-44)48(63-65(12,13)50(2,3)4)32-38(58-47)22-21-30-57-66(51(5,6)7,39-23-16-14-17-24-39)40-25-18-15-19-26-40/h14-20,23-28,38,41-49H,21-22,29-36H2,1-13H3/b27-20-/t38-,41-,42+,43+,44-,45-,46+,47-,48+,49-,52+,53+,54-,55-/m1/s1.

What are the key properties of tert-butyl-[3-[(1R,3S,5R,7R,8S,10R,12R,14S,16R,17Z,20S,22R,24S,29R,31S)-8-[tert-butyl(dimethyl)silyl]oxy-7,20,28,29,31-pentamethyl-2,6,11,15,21,25,30-heptaoxaheptacyclo[18.12.0.03,16.05,14.07,12.022,31.024,29]dotriaconta-17,27-dien-10-yl]propoxy]-diphenylsilane?

Where does this data come from?

All data for tert-butyl-[3-[(1R,3S,5R,7R,8S,10R,12R,14S,16R,17Z,20S,22R,24S,29R,31S)-8-[tert-butyl(dimethyl)silyl]oxy-7,20,28,29,31-pentamethyl-2,6,11,15,21,25,30-heptaoxaheptacyclo[18.12.0.03,16.05,14.07,12.022,31.024,29]dotriaconta-17,27-dien-10-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 10887541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).