[(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate

C27H48O9Si — CID 11577505

IUPAC[(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate
SMILESCCOC(=O)OC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)/C(C)=C/COC(=O)OCC
InChIInChI=1S/C27H48O9Si/c1-12-32-25(30)34-16-14-18(3)22(28)20(5)23(29)21(6)24(36-37(10,11)27(7,8)9)19(4)15-17-35-26(31)33-13-2/h14-15,20-22,24,28H,12-13,16-17H2,1-11H3/b18-14+,19-15+/t20-,21-,22-,24+/m0/s1
InChIKeyXNJARWHLJVGTGD-VINRQENGSA-N
MW544.76 g/mol
LogP5.82
Rot. Bonds14

About [(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate

[(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate (PubChem CID 11577505) has the molecular formula C27H48O9Si and a molecular weight of 544.76 g/mol. Its IUPAC name is [(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate.

Molecular Properties

Compound Name[(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate
PubChem CID11577505
Molecular FormulaC27H48O9Si
Molecular Weight544.76 g/mol
Exact Mass544.31
IUPAC Name[(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate
SMILESCCOC(=O)OC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)/C(C)=C/COC(=O)OCC
InChIInChI=1S/C27H48O9Si/c1-12-32-25(30)34-16-14-18(3)22(28)20(5)23(29)21(6)24(36-37(10,11)27(7,8)9)19(4)15-17-35-26(31)33-13-2/h14-15,20-22,24,28H,12-13,16-17H2,1-11H3/b18-14+,19-15+/t20-,21-,22-,24+/m0/s1
InChIKeyXNJARWHLJVGTGD-VINRQENGSA-N
XLogP5.82
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate with MolForge

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Related Compounds

(E,2R,4S,5S)-5-hydroxy-2,4,6-trimethyl-1-tri(propan-2-yl)silyloxyoct-6-en-3-one
CID 101204275
(E,3S,4R,6R,7S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6,8,10-tetramethyltridec-8-en-5-one
CID 11188731
[(2E,4R,5R,7S,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-ethoxycarbonyloxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate
CID 11527553
[(2E,4R,5S,7R,8R,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-ethoxycarbonyloxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate
CID 11585524
[(E,4R,5S)-3,5-dimethyl-6-oxo-4-triethylsilyloxyoct-2-enyl] ethyl carbonate
CID 11603182
[(2E,4R,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate
CID 11628093
[(2E,4R,5R,7S,8S,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate
CID 11649629
[(2E,4S,5R,7S,8S,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate
CID 11649630
[(2E,4S,5S,7R,8S,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-ethoxycarbonyloxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate
CID 11707312
[(2E,4S,5R,7S,8R,9E)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-11-ethoxycarbonyloxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate
CID 11721627
[(E,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooct-2-enyl] ethyl carbonate
CID 11749098
[(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-hydroxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-3,5,7,11,15-pentamethyl-8-oxo-9-[tri(propan-2-yl)silyloxymethyl]nonadeca-2,10,12,16,18-pentaenyl] prop-2-enyl carbonate
CID 11764478

Frequently Asked Questions

What is the IUPAC name of [(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate?
The IUPAC name of [(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate (CID 11577505) is [(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate.
What is the SMILES notation for [(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate?
The canonical SMILES for [(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate is CCOC(=O)OC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)/C(C)=C/COC(=O)OCC.
What is the InChIKey of [(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate?
The InChIKey is XNJARWHLJVGTGD-VINRQENGSA-N. The full InChI is InChI=1S/C27H48O9Si/c1-12-32-25(30)34-16-14-18(3)22(28)20(5)23(29)21(6)24(36-37(10,11)27(7,8)9)19(4)15-17-35-26(31)33-13-2/h14-15,20-22,24,28H,12-13,16-17H2,1-11H3/b18-14+,19-15+/t20-,21-,22-,24+/m0/s1.
What are the key properties of [(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate?
[(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate has a molecular weight of 544.76 g/mol, XLogP of 5.82, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4S,5R,7S,8R,9E)-4-[tert-butyl(dimethyl)silyl]oxy-11-ethoxycarbonyloxy-8-hydroxy-3,5,7,9-tetramethyl-6-oxoundeca-2,9-dienyl] ethyl carbonate is sourced from PubChem (CID 11577505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).