[(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate

C40H84O7Si4 — CID 11158589

IUPAC[(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate
SMILESCC(=O)OC1O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C/[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H84O7Si4/c1-29(30(2)45-49(18,19)38(7,8)9)25-24-26-32-34(46-50(20,21)39(10,11)12)35(47-51(22,23)40(13,14)15)33(44-36(32)43-31(3)41)27-28-42-48(16,17)37(4,5)6/h24-25,29-30,32-36H,26-28H2,1-23H3/b25-24+/t29-,30+,32-,33+,34-,35+,36?/m1/s1
InChIKeyHMSHZNFDRWDKPG-HTDMGXLCSA-N
MW789.45 g/mol
LogP12.08
Rot. Bonds15

About [(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate

[(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate (PubChem CID 11158589) has the molecular formula C40H84O7Si4 and a molecular weight of 789.45 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate
PubChem CID11158589
Molecular FormulaC40H84O7Si4
Molecular Weight789.45 g/mol
Exact Mass788.53
IUPAC Name[(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate
SMILESCC(=O)OC1O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C/[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H84O7Si4/c1-29(30(2)45-49(18,19)38(7,8)9)25-24-26-32-34(46-50(20,21)39(10,11)12)35(47-51(22,23)40(13,14)15)33(44-36(32)43-31(3)41)27-28-42-48(16,17)37(4,5)6/h24-25,29-30,32-36H,26-28H2,1-23H3/b25-24+/t29-,30+,32-,33+,34-,35+,36?/m1/s1
InChIKeyHMSHZNFDRWDKPG-HTDMGXLCSA-N
XLogP12.08
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.45
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate?
The IUPAC name of [(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate (CID 11158589) is [(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate.
What is the SMILES notation for [(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate?
The canonical SMILES for [(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate is CC(=O)OC1O[C@@H](CCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C/[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate?
The InChIKey is HMSHZNFDRWDKPG-HTDMGXLCSA-N. The full InChI is InChI=1S/C40H84O7Si4/c1-29(30(2)45-49(18,19)38(7,8)9)25-24-26-32-34(46-50(20,21)39(10,11)12)35(47-51(22,23)40(13,14)15)33(44-36(32)43-31(3)41)27-28-42-48(16,17)37(4,5)6/h24-25,29-30,32-36H,26-28H2,1-23H3/b25-24+/t29-,30+,32-,33+,34-,35+,36?/m1/s1.
What are the key properties of [(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate?
[(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate has a molecular weight of 789.45 g/mol, XLogP of 12.08, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl] acetate is sourced from PubChem (CID 11158589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).