(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol

C41H82O7Si — CID 91092532

IUPAC(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol
SMILESCCCCCCC=CCCCCCCCCCCO[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OCC[C@@H](CCCCCCC)OC
InChIInChI=1S/C41H82O7Si/c1-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-32-45-39-38(46-33-31-35(44-6)30-28-26-14-12-10-2)37(42)36(48-40(39)43)34-47-49(7,8)41(3,4)5/h17-18,35-40,42-43H,9-16,19-34H2,1-8H3/t35-,36-,37-,38+,39-,40?/m1/s1
InChIKeyMRCDGZRZRXEGQV-IOEIPQCWSA-N
MW715.19 g/mol
LogP10.66
Rot. Bonds31

About (3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol

(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol (PubChem CID 91092532) has the molecular formula C41H82O7Si and a molecular weight of 715.19 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol
PubChem CID91092532
Molecular FormulaC41H82O7Si
Molecular Weight715.19 g/mol
Exact Mass714.58
IUPAC Name(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol
SMILESCCCCCCC=CCCCCCCCCCCO[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OCC[C@@H](CCCCCCC)OC
InChIInChI=1S/C41H82O7Si/c1-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-32-45-39-38(46-33-31-35(44-6)30-28-26-14-12-10-2)37(42)36(48-40(39)43)34-47-49(7,8)41(3,4)5/h17-18,35-40,42-43H,9-16,19-34H2,1-8H3/t35-,36-,37-,38+,39-,40?/m1/s1
InChIKeyMRCDGZRZRXEGQV-IOEIPQCWSA-N
XLogP10.66
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.19
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol with MolForge

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Related Compounds

(3R,4S,5R,6R,E)-4-(hexadec-7-enyloxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-2,3,5-triol
CID 44408160
2-[(2S,3S,4R)-2-[(E)-2-fluoro-9-[heptadecyl(dimethyl)silyl]non-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170682600
2-[(2S,3S,4R)-2-[(E)-9-[diheptyl(methyl)silyl]-2-fluoronon-1-enyl]-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170682666
2-[(E,2S)-2-[(1S,2R)-1,2-dihydroxyhexadecyl]-4-fluoro-27-trimethylsilylheptacos-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 170682749
(3R,4S,5R,6R)-2-(1,2-dihydroxyhenicosa-12,15-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90749274
6-O-oleyl-alpha,beta-d-glucopyranose
CID 129724844
(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-6-(2-hydroxyethyl)oxan-2-ol
CID 135086556
2-[6-[6-(tert-Butyldimethylsilanyloxy)hept-1-enyl]-3-(2-methoxyethoxymethoxy) tetrahydropyran-2-yl]ethanol
CID 145864151
(2R,3S,4S,5S,6S)-2-(((tert-butyldimethylsilyl)oxy)methyl)-5-(((R)-hex-1-en-3-yl)oxy)-6-methoxytetrahydro-2H-pyran-3,4-diol
CID 166177095
(2S,3R,4S,5R,6R)-2-prop-2-enyl-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-ol
CID 22868382
(3R,4S,5S,6R)-2-methoxy-6-(octadec-9-enoxymethyl)oxane-3,4,5-triol
CID 54274470
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-icos-11-en-8-yloxyoxane-3,4,5-triol
CID 54357545

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol?
The IUPAC name of (3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol (CID 91092532) is (3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol.
What is the SMILES notation for (3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol?
The canonical SMILES for (3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol is CCCCCCC=CCCCCCCCCCCO[C@H]1C(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OCC[C@@H](CCCCCCC)OC.
What is the InChIKey of (3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol?
The InChIKey is MRCDGZRZRXEGQV-IOEIPQCWSA-N. The full InChI is InChI=1S/C41H82O7Si/c1-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-32-45-39-38(46-33-31-35(44-6)30-28-26-14-12-10-2)37(42)36(48-40(39)43)34-47-49(7,8)41(3,4)5/h17-18,35-40,42-43H,9-16,19-34H2,1-8H3/t35-,36-,37-,38+,39-,40?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol?
(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol has a molecular weight of 715.19 g/mol, XLogP of 10.66, 31 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3R)-3-methoxydecoxy]-3-octadec-11-enoxyoxane-2,5-diol is sourced from PubChem (CID 91092532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).