[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate

C41H80O8Si — CID 68953152

IUPAC[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H]1[C@@H](OCC[C@@H](CCCCCCC)OC)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1O
InChIInChI=1S/C41H80O8Si/c1-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-36(42)49-39-38(46-32-31-34(45-6)29-27-25-14-12-10-2)37(43)35(48-40(39)44)33-47-50(7,8)41(3,4)5/h17-18,34-35,37-40,43-44H,9-16,19-33H2,1-8H3/b18-17-/t34-,35-,37-,38+,39-,40+/m1/s1
InChIKeyQACVCHKYAUODAP-BKTPLVLJSA-N
MW729.17 g/mol
LogP10.19
Rot. Bonds30

About [(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate

[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate (PubChem CID 68953152) has the molecular formula C41H80O8Si and a molecular weight of 729.17 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate
PubChem CID68953152
Molecular FormulaC41H80O8Si
Molecular Weight729.17 g/mol
Exact Mass728.56
IUPAC Name[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H]1[C@@H](OCC[C@@H](CCCCCCC)OC)[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]1O
InChIInChI=1S/C41H80O8Si/c1-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-36(42)49-39-38(46-32-31-34(45-6)29-27-25-14-12-10-2)37(43)35(48-40(39)44)33-47-50(7,8)41(3,4)5/h17-18,34-35,37-40,43-44H,9-16,19-33H2,1-8H3/b18-17-/t34-,35-,37-,38+,39-,40+/m1/s1
InChIKeyQACVCHKYAUODAP-BKTPLVLJSA-N
XLogP10.19
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.17
LogP ≤ 510.19
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate with MolForge

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Related Compounds

[(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate
CID 91383211
[(3R,4S,5R,6R)-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]-6-(prop-2-enoxycarbonyloxymethyl)oxan-3-yl] (Z)-octadec-11-enoate
CID 68954363
[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-2-[(E)-prop-1-enoxy]oxan-3-yl] (Z)-octadec-11-enoate
CID 86628380
[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-4-decoxy-3,6-dihydroxy-5-(3-oxotetradecanoyloxy)oxan-2-yl]methoxy]-6-(hydroxymethyl)-4-[(3R)-3-methoxydecoxy]-5-phosphonooxyoxan-3-yl] octadec-11-enoate
CID 91277048
[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate
CID 91114783
(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-3-[(3R)-3-hydroxytetradecoxy]oxane-2,5-diol
CID 68953269
[(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate
CID 139878339
18-[tert-butyl(dimethyl)silyl]oxyoctadec-9-en-7-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 162391434
[(2R,3R,4S,5S)-4-amino-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (Z)-octadec-9-enoate
CID 71535240
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 73415942
4-(3-methoxydecoxy)-2-(methoxymethyl)-5,6-dimethyloxan-3-ol
CID 58675427
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadec-9-enoate
CID 67314196

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate (CID 68953152) is [(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H]1[C@@H](OCC[C@@H](CCCCCCC)OC)[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]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate?
The InChIKey is QACVCHKYAUODAP-BKTPLVLJSA-N. The full InChI is InChI=1S/C41H80O8Si/c1-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-36(42)49-39-38(46-32-31-34(45-6)29-27-25-14-12-10-2)37(43)35(48-40(39)44)33-47-50(7,8)41(3,4)5/h17-18,34-35,37-40,43-44H,9-16,19-33H2,1-8H3/b18-17-/t34-,35-,37-,38+,39-,40+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate?
[(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate has a molecular weight of 729.17 g/mol, XLogP of 10.19, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] (Z)-octadec-11-enoate is sourced from PubChem (CID 68953152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).