(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol

C44H86O7Si — CID 68949858

IUPAC(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol
SMILESC/C=C/OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1OCCCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C44H86O7Si/c1-10-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-35-47-42-41(48-36-33-38(46-7)32-30-28-16-14-11-2)40(45)39(51-43(42)49-34-12-3)37-50-52(8,9)44(4,5)6/h12,19-20,34,38-43,45H,10-11,13-18,21-33,35-37H2,1-9H3/b20-19-,34-12+/t38-,39-,40-,41+,42-,43?/m1/s1
InChIKeyNCNMNMUCWQTUMZ-MWMYKZFYSA-N
MW755.25 g/mol
LogP12.22
Rot. Bonds33

About (2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol

(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol (PubChem CID 68949858) has the molecular formula C44H86O7Si and a molecular weight of 755.25 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol
PubChem CID68949858
Molecular FormulaC44H86O7Si
Molecular Weight755.25 g/mol
Exact Mass754.61
IUPAC Name(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol
SMILESC/C=C/OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1OCCCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C44H86O7Si/c1-10-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-35-47-42-41(48-36-33-38(46-7)32-30-28-16-14-11-2)40(45)39(51-43(42)49-34-12-3)37-50-52(8,9)44(4,5)6/h12,19-20,34,38-43,45H,10-11,13-18,21-33,35-37H2,1-9H3/b20-19-,34-12+/t38-,39-,40-,41+,42-,43?/m1/s1
InChIKeyNCNMNMUCWQTUMZ-MWMYKZFYSA-N
XLogP12.22
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.25
LogP ≤ 512.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol (CID 68949858) is (2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol is C/C=C/OC1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1OCCCCCCCCCC/C=C\CCCCCC.
What is the InChIKey of (2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol?
The InChIKey is NCNMNMUCWQTUMZ-MWMYKZFYSA-N. The full InChI is InChI=1S/C44H86O7Si/c1-10-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-35-47-42-41(48-36-33-38(46-7)32-30-28-16-14-11-2)40(45)39(51-43(42)49-34-12-3)37-50-52(8,9)44(4,5)6/h12,19-20,34,38-43,45H,10-11,13-18,21-33,35-37H2,1-9H3/b20-19-,34-12+/t38-,39-,40-,41+,42-,43?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol?
(2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol has a molecular weight of 755.25 g/mol, XLogP of 12.22, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-5-[(Z)-octadec-11-enoxy]-6-[(E)-prop-1-enoxy]oxan-3-ol is sourced from PubChem (CID 68949858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).