[(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane

C45H92O4Si4 — CID 70157113

IUPAC[(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C(CCCC=CC[C@@H]1[C@@H](C=C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H92O4Si4/c1-23-24-27-31-37(47-51(17,18)43(6,7)8)33-34-39-38(32-29-26-25-28-30-36(2)46-50(15,16)42(3,4)5)40(48-52(19,20)44(9,10)11)35-41(39)49-53(21,22)45(12,13)14/h26,29,33-34,37-41H,2,23-25,27-28,30-32,35H2,1,3-22H3/t37-,38+,39+,40-,41+/m0/s1
InChIKeyLHWBZBNYRVBSPF-SGHAQSOWSA-N
MW809.57 g/mol
LogP15.58
Rot. Bonds20

About [(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane

[(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 70157113) has the molecular formula C45H92O4Si4 and a molecular weight of 809.57 g/mol. Its IUPAC name is [(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID70157113
Molecular FormulaC45H92O4Si4
Molecular Weight809.57 g/mol
Exact Mass808.61
IUPAC Name[(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C(CCCC=CC[C@@H]1[C@@H](C=C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C45H92O4Si4/c1-23-24-27-31-37(47-51(17,18)43(6,7)8)33-34-39-38(32-29-26-25-28-30-36(2)46-50(15,16)42(3,4)5)40(48-52(19,20)44(9,10)11)35-41(39)49-53(21,22)45(12,13)14/h26,29,33-34,37-41H,2,23-25,27-28,30-32,35H2,1,3-22H3/t37-,38+,39+,40-,41+/m0/s1
InChIKeyLHWBZBNYRVBSPF-SGHAQSOWSA-N
XLogP15.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.57
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane (CID 70157113) is [(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane is C=C(CCCC=CC[C@@H]1[C@@H](C=C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is LHWBZBNYRVBSPF-SGHAQSOWSA-N. The full InChI is InChI=1S/C45H92O4Si4/c1-23-24-27-31-37(47-51(17,18)43(6,7)8)33-34-39-38(32-29-26-25-28-30-36(2)46-50(15,16)42(3,4)5)40(48-52(19,20)44(9,10)11)35-41(39)49-53(21,22)45(12,13)14/h26,29,33-34,37-41H,2,23-25,27-28,30-32,35H2,1,3-22H3/t37-,38+,39+,40-,41+/m0/s1.
What are the key properties of [(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane?
[(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 809.57 g/mol, XLogP of 15.58, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1R,2R,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[7-[tert-butyl(dimethyl)silyl]oxyocta-2,7-dienyl]cyclopentyl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 70157113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).