(2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one

C45H84O8Si — CID 10887253

IUPAC(2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CCC[C@@H]([C@H](O)CCCCCCC[C@H](CC3=C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C45H84O8Si/c1-9-10-11-12-13-14-15-16-20-23-27-40(49-34-48-6)42-30-31-43(52-42)41-29-24-28-39(51-41)38(46)26-22-19-17-18-21-25-37(53-54(7,8)45(3,4)5)33-36-32-35(2)50-44(36)47/h32,35,37-43,46H,9-31,33-34H2,1-8H3/t35-,37+,38+,39-,40+,41+,42+,43+/m0/s1
InChIKeyVGYIHJXTZXDNMG-ONBYBMGYSA-N
MW781.24 g/mol
LogP11.52
Rot. Bonds29

About (2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one (PubChem CID 10887253) has the molecular formula C45H84O8Si and a molecular weight of 781.24 g/mol. Its IUPAC name is (2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one
PubChem CID10887253
Molecular FormulaC45H84O8Si
Molecular Weight781.24 g/mol
Exact Mass780.59
IUPAC Name(2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CCC[C@@H]([C@H](O)CCCCCCC[C@H](CC3=C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C45H84O8Si/c1-9-10-11-12-13-14-15-16-20-23-27-40(49-34-48-6)42-30-31-43(52-42)41-29-24-28-39(51-41)38(46)26-22-19-17-18-21-25-37(53-54(7,8)45(3,4)5)33-36-32-35(2)50-44(36)47/h32,35,37-43,46H,9-31,33-34H2,1-8H3/t35-,37+,38+,39-,40+,41+,42+,43+/m0/s1
InChIKeyVGYIHJXTZXDNMG-ONBYBMGYSA-N
XLogP11.52
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.24
LogP ≤ 511.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one (CID 10887253) is (2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CCC[C@@H]([C@H](O)CCCCCCC[C@H](CC3=C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)O2)O1.
What is the InChIKey of (2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one?
The InChIKey is VGYIHJXTZXDNMG-ONBYBMGYSA-N. The full InChI is InChI=1S/C45H84O8Si/c1-9-10-11-12-13-14-15-16-20-23-27-40(49-34-48-6)42-30-31-43(52-42)41-29-24-28-39(51-41)38(46)26-22-19-17-18-21-25-37(53-54(7,8)45(3,4)5)33-36-32-35(2)50-44(36)47/h32,35,37-43,46H,9-31,33-34H2,1-8H3/t35-,37+,38+,39-,40+,41+,42+,43+/m0/s1.
What are the key properties of (2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one has a molecular weight of 781.24 g/mol, XLogP of 11.52, 29 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R,10R)-2-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)tridecyl]oxolan-2-yl]oxan-2-yl]decyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10887253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).