[(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate

C36H70O8Si — CID 68954192

IUPAC[(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate
SMILESCCCCCCCCCCCC(=O)CC(=O)O[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OCCCCCCCCCC
InChIInChI=1S/C36H70O8Si/c1-8-10-12-14-16-18-19-21-23-25-29(37)27-31(38)44-34-33(41-26-24-22-20-17-15-13-11-9-2)32(39)30(43-35(34)40)28-42-45(6,7)36(3,4)5/h30,32-35,39-40H,8-28H2,1-7H3/t30-,32-,33+,34-,35?/m1/s1
InChIKeyNJMMPMDHKKWLAW-LGVXILIQSA-N
MW659.03 g/mol
LogP8.40
Rot. Bonds26

About [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate

[(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate (PubChem CID 68954192) has the molecular formula C36H70O8Si and a molecular weight of 659.03 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate
PubChem CID68954192
Molecular FormulaC36H70O8Si
Molecular Weight659.03 g/mol
Exact Mass658.48
IUPAC Name[(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate
SMILESCCCCCCCCCCCC(=O)CC(=O)O[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OCCCCCCCCCC
InChIInChI=1S/C36H70O8Si/c1-8-10-12-14-16-18-19-21-23-25-29(37)27-31(38)44-34-33(41-26-24-22-20-17-15-13-11-9-2)32(39)30(43-35(34)40)28-42-45(6,7)36(3,4)5/h30,32-35,39-40H,8-28H2,1-7H3/t30-,32-,33+,34-,35?/m1/s1
InChIKeyNJMMPMDHKKWLAW-LGVXILIQSA-N
XLogP8.40
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.03
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate?
The IUPAC name of [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate (CID 68954192) is [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate.
What is the SMILES notation for [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate?
The canonical SMILES for [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate is CCCCCCCCCCCC(=O)CC(=O)O[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OCCCCCCCCCC.
What is the InChIKey of [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate?
The InChIKey is NJMMPMDHKKWLAW-LGVXILIQSA-N. The full InChI is InChI=1S/C36H70O8Si/c1-8-10-12-14-16-18-19-21-23-25-29(37)27-31(38)44-34-33(41-26-24-22-20-17-15-13-11-9-2)32(39)30(43-35(34)40)28-42-45(6,7)36(3,4)5/h30,32-35,39-40H,8-28H2,1-7H3/t30-,32-,33+,34-,35?/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate?
[(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate has a molecular weight of 659.03 g/mol, XLogP of 8.40, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-2,5-dihydroxyoxan-3-yl] 3-oxotetradecanoate is sourced from PubChem (CID 68954192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).