(Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol

C38H78O5Si3 — CID 11549350

IUPAC(Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol
SMILESCCCCC[C@H](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C/C=C\CCCCO)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H78O5Si3/c1-17-18-22-25-31(41-44(11,12)36(2,3)4)27-28-33(42-45(13,14)37(5,6)7)34-30-35(43-46(15,16)38(8,9)10)32(40-34)26-23-20-19-21-24-29-39/h20,23,27-28,31-35,39H,17-19,21-22,24-26,29-30H2,1-16H3/b23-20-,28-27+/t31-,32+,33-,34+,35+/m1/s1
InChIKeyNVSKUFNPTOPITL-NKJHFGNUSA-N
MW699.29 g/mol
LogP11.56
Rot. Bonds19

About (Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol

(Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol (PubChem CID 11549350) has the molecular formula C38H78O5Si3 and a molecular weight of 699.29 g/mol. Its IUPAC name is (Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol.

Molecular Properties

Compound Name(Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol
PubChem CID11549350
Molecular FormulaC38H78O5Si3
Molecular Weight699.29 g/mol
Exact Mass698.52
IUPAC Name(Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol
SMILESCCCCC[C@H](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C/C=C\CCCCO)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H78O5Si3/c1-17-18-22-25-31(41-44(11,12)36(2,3)4)27-28-33(42-45(13,14)37(5,6)7)34-30-35(43-46(15,16)38(8,9)10)32(40-34)26-23-20-19-21-24-29-39/h20,23,27-28,31-35,39H,17-19,21-22,24-26,29-30H2,1-16H3/b23-20-,28-27+/t31-,32+,33-,34+,35+/m1/s1
InChIKeyNVSKUFNPTOPITL-NKJHFGNUSA-N
XLogP11.56
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.29
LogP ≤ 511.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol with MolForge

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Related Compounds

(1S)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 5469986
[(2R,3aS,5R,7Z,9aS)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-2-yl]methanol
CID 138963584
[(2R,4S,5S)-4-[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxyhept-1-en-4-yl]oxy-5-prop-2-enyloxolan-2-yl]methanol
CID 138963627
(1S)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-pentyloxolan-2-yl]dec-9-en-1-ol
CID 10670138
2-[(4S,5S)-5-[(Z)-1-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 58304780
(1R)-1-[(4S,5S)-5-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]tetradec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 158362038
(3S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E)-1-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(3-hydroxypropyl)oxan-3-ol
CID 173756638
[(3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxycyclohexen-1-yl]methanol
CID 177966094
(1S)-1-[(2R,3aR,5S,6aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 393389
1-[2-[1-[Tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 3545122
1-[2-[(E)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 5856890
(1R)-1-[(2R,3aR,5S,6aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 10049551

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol?
The IUPAC name of (Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol (CID 11549350) is (Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol.
What is the SMILES notation for (Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol?
The canonical SMILES for (Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol is CCCCC[C@H](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C/C=C\CCCCO)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol?
The InChIKey is NVSKUFNPTOPITL-NKJHFGNUSA-N. The full InChI is InChI=1S/C38H78O5Si3/c1-17-18-22-25-31(41-44(11,12)36(2,3)4)27-28-33(42-45(13,14)37(5,6)7)34-30-35(43-46(15,16)38(8,9)10)32(40-34)26-23-20-19-21-24-29-39/h20,23,27-28,31-35,39H,17-19,21-22,24-26,29-30H2,1-16H3/b23-20-,28-27+/t31-,32+,33-,34+,35+/m1/s1.
What are the key properties of (Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol?
(Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol has a molecular weight of 699.29 g/mol, XLogP of 11.56, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2S,3S,5S)-5-[(E,1R,4R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]non-2-enyl]-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]hept-5-en-1-ol is sourced from PubChem (CID 11549350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).