(2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol

C46H88O9Si — CID 10974848

IUPAC(2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol
SMILESCC[C@@H](/C=C/C=C(/CC[C@H]1OC(C)(C)O[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC)COC)CCCC1(CCCC[C@@H](C)C[C@H](C)CO)OCC(C)(C)CO1
InChIInChI=1S/C46H88O9Si/c1-15-38(23-19-27-46(51-33-44(7,8)34-52-46)26-17-16-20-36(2)28-37(3)30-47)21-18-22-39(31-48-11)24-25-41-42(55-45(9,10)54-41)29-40(50-35-49-12)32-53-56(13,14)43(4,5)6/h18,21-22,36-38,40-42,47H,15-17,19-20,23-35H2,1-14H3/b21-18+,39-22-/t36-,37+,38+,40+,41-,42+/m1/s1
InChIKeyOULFQIQDFZXDHS-DDULDWPYSA-N
MW813.29 g/mol
LogP11.00
Rot. Bonds28

About (2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol

(2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol (PubChem CID 10974848) has the molecular formula C46H88O9Si and a molecular weight of 813.29 g/mol. Its IUPAC name is (2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol.

Molecular Properties

Compound Name(2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol
PubChem CID10974848
Molecular FormulaC46H88O9Si
Molecular Weight813.29 g/mol
Exact Mass812.62
IUPAC Name(2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol
SMILESCC[C@@H](/C=C/C=C(/CC[C@H]1OC(C)(C)O[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC)COC)CCCC1(CCCC[C@@H](C)C[C@H](C)CO)OCC(C)(C)CO1
InChIInChI=1S/C46H88O9Si/c1-15-38(23-19-27-46(51-33-44(7,8)34-52-46)26-17-16-20-36(2)28-37(3)30-47)21-18-22-39(31-48-11)24-25-41-42(55-45(9,10)54-41)29-40(50-35-49-12)32-53-56(13,14)43(4,5)6/h18,21-22,36-38,40-42,47H,15-17,19-20,23-35H2,1-14H3/b21-18+,39-22-/t36-,37+,38+,40+,41-,42+/m1/s1
InChIKeyOULFQIQDFZXDHS-DDULDWPYSA-N
XLogP11.00
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.29
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol?
The IUPAC name of (2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol (CID 10974848) is (2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol.
What is the SMILES notation for (2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol?
The canonical SMILES for (2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol is CC[C@@H](/C=C/C=C(/CC[C@H]1OC(C)(C)O[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)OCOC)COC)CCCC1(CCCC[C@@H](C)C[C@H](C)CO)OCC(C)(C)CO1.
What is the InChIKey of (2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol?
The InChIKey is OULFQIQDFZXDHS-DDULDWPYSA-N. The full InChI is InChI=1S/C46H88O9Si/c1-15-38(23-19-27-46(51-33-44(7,8)34-52-46)26-17-16-20-36(2)28-37(3)30-47)21-18-22-39(31-48-11)24-25-41-42(55-45(9,10)54-41)29-40(50-35-49-12)32-53-56(13,14)43(4,5)6/h18,21-22,36-38,40-42,47H,15-17,19-20,23-35H2,1-14H3/b21-18+,39-22-/t36-,37+,38+,40+,41-,42+/m1/s1.
What are the key properties of (2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol?
(2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol has a molecular weight of 813.29 g/mol, XLogP of 11.00, 28 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-8-[2-[(4R,5E,7Z)-10-[(4R,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethyl-8-(methoxymethyl)deca-5,7-dienyl]-5,5-dimethyl-1,3-dioxan-2-yl]-2,4-dimethyloctan-1-ol is sourced from PubChem (CID 10974848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).