(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol

C36H74O7Si — CID 68953269

IUPAC(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol
SMILESCCCCCCCCCCC[C@@H](O)CCO[C@@H]1[C@@H](OCCCCCCCCCC)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1O
InChIInChI=1S/C36H74O7Si/c1-8-10-12-14-16-18-19-21-23-25-30(37)26-28-41-34-33(40-27-24-22-20-17-15-13-11-9-2)32(38)31(43-35(34)39)29-42-44(6,7)36(3,4)5/h30-35,37-39H,8-29H2,1-7H3/t30-,31-,32-,33+,34-,35+/m1/s1
InChIKeyAAUKIKFEEAXVJF-SINQKJEZSA-N
MW647.07 g/mol
LogP8.67
Rot. Bonds27

About (2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol

(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol (PubChem CID 68953269) has the molecular formula C36H74O7Si and a molecular weight of 647.07 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol
PubChem CID68953269
Molecular FormulaC36H74O7Si
Molecular Weight647.07 g/mol
Exact Mass646.52
IUPAC Name(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol
SMILESCCCCCCCCCCC[C@@H](O)CCO[C@@H]1[C@@H](OCCCCCCCCCC)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1O
InChIInChI=1S/C36H74O7Si/c1-8-10-12-14-16-18-19-21-23-25-30(37)26-28-41-34-33(40-27-24-22-20-17-15-13-11-9-2)32(38)31(43-35(34)39)29-42-44(6,7)36(3,4)5/h30-35,37-39H,8-29H2,1-7H3/t30-,31-,32-,33+,34-,35+/m1/s1
InChIKeyAAUKIKFEEAXVJF-SINQKJEZSA-N
XLogP8.67
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.07
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol?
The IUPAC name of (2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol (CID 68953269) is (2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol?
The canonical SMILES for (2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol is CCCCCCCCCCC[C@@H](O)CCO[C@@H]1[C@@H](OCCCCCCCCCC)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol?
The InChIKey is AAUKIKFEEAXVJF-SINQKJEZSA-N. The full InChI is InChI=1S/C36H74O7Si/c1-8-10-12-14-16-18-19-21-23-25-30(37)26-28-41-34-33(40-27-24-22-20-17-15-13-11-9-2)32(38)31(43-35(34)39)29-42-44(6,7)36(3,4)5/h30-35,37-39H,8-29H2,1-7H3/t30-,31-,32-,33+,34-,35+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol?
(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol has a molecular weight of 647.07 g/mol, XLogP of 8.67, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol is sourced from PubChem (CID 68953269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).