[(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate

C41H80O8Si — CID 139878339

IUPAC[(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C41H80O8Si/c1-9-11-13-15-17-19-21-23-25-27-29-31-35(42)48-38-37(44)34(33-46-50(7,8)41(3,4)5)47-40(45-6)39(38)49-36(43)32-30-28-26-24-22-20-18-16-14-12-10-2/h34,37-40,44H,9-33H2,1-8H3/t34-,37-,38+,39-,40+/m1/s1
InChIKeyLCHPTPXTGUDQJR-JCWJTLRKSA-N
MW729.17 g/mol
LogP10.97
Rot. Bonds30

About [(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate

[(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate (PubChem CID 139878339) has the molecular formula C41H80O8Si and a molecular weight of 729.17 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate
PubChem CID139878339
Molecular FormulaC41H80O8Si
Molecular Weight729.17 g/mol
Exact Mass728.56
IUPAC Name[(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C41H80O8Si/c1-9-11-13-15-17-19-21-23-25-27-29-31-35(42)48-38-37(44)34(33-46-50(7,8)41(3,4)5)47-40(45-6)39(38)49-36(43)32-30-28-26-24-22-20-18-16-14-12-10-2/h34,37-40,44H,9-33H2,1-8H3/t34-,37-,38+,39-,40+/m1/s1
InChIKeyLCHPTPXTGUDQJR-JCWJTLRKSA-N
XLogP10.97
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.17
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-methoxy-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 101185180
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(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
[(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
(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyoxane-3,5-diol
CID 101200293
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-5-triethylsilyloxyoxane-3,4-diol
CID 71607179
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate (CID 139878339) is [(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](OC)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate?
The InChIKey is LCHPTPXTGUDQJR-JCWJTLRKSA-N. The full InChI is InChI=1S/C41H80O8Si/c1-9-11-13-15-17-19-21-23-25-27-29-31-35(42)48-38-37(44)34(33-46-50(7,8)41(3,4)5)47-40(45-6)39(38)49-36(43)32-30-28-26-24-22-20-18-16-14-12-10-2/h34,37-40,44H,9-33H2,1-8H3/t34-,37-,38+,39-,40+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate?
[(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate has a molecular weight of 729.17 g/mol, XLogP of 10.97, 30 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-6-methoxy-5-tetradecanoyloxyoxan-4-yl] tetradecanoate is sourced from PubChem (CID 139878339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).