[(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

C33H62O9Si2 — CID 11585524

IUPAC[(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
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[Si](C)(C)C(C)(C)C)/C(C)=C/COC(=O)OCC
InChIInChI=1S/C33H62O9Si2/c1-17-37-30(35)39-21-19-23(3)28(41-43(13,14)32(7,8)9)25(5)27(34)26(6)29(42-44(15,16)33(10,11)12)24(4)20-22-40-31(36)38-18-2/h19-20,25-26,28-29H,17-18,21-22H2,1-16H3/b23-19+,24-20+/t25-,26+,28-,29-/m0/s1
InChIKeyOOSPCEAPQBSEEW-WHOJRJKLSA-N
MW659.02 g/mol
LogP8.85
Rot. Bonds16

About [(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

[(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 (PubChem CID 11585524) has the molecular formula C33H62O9Si2 and a molecular weight of 659.02 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11585524
Molecular FormulaC33H62O9Si2
Molecular Weight659.02 g/mol
Exact Mass658.39
IUPAC Name[(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
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[Si](C)(C)C(C)(C)C)/C(C)=C/COC(=O)OCC
InChIInChI=1S/C33H62O9Si2/c1-17-37-30(35)39-21-19-23(3)28(41-43(13,14)32(7,8)9)25(5)27(34)26(6)29(42-44(15,16)33(10,11)12)24(4)20-22-40-31(36)38-18-2/h19-20,25-26,28-29H,17-18,21-22H2,1-16H3/b23-19+,24-20+/t25-,26+,28-,29-/m0/s1
InChIKeyOOSPCEAPQBSEEW-WHOJRJKLSA-N
XLogP8.85
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.02
LogP ≤ 58.85
H-Bond Donors ≤ 50
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,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 with MolForge

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Related Compounds

[(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-19-[(2S,3S)-6-methoxy-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 11320520
tert-butyl (4S,5R,8E,11E,13E,15S,16R,17R,18E)-20-methoxycarbonyloxy-4,8,12,16-tetramethyl-3-oxo-15,17-bis(triethylsilyloxy)-5-trimethylsilyloxyicosa-8,11,13,18-tetraenoate
CID 11343447
[(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,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
[(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
(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-8-methylidene-3-[(E)-1-trimethylsilyloxyprop-1-enoxy]dec-1-en-5-one
CID 11755023

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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[Si](C)(C)C(C)(C)C)/C(C)=C/COC(=O)OCC.
What is the InChIKey of [(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?
The InChIKey is OOSPCEAPQBSEEW-WHOJRJKLSA-N. The full InChI is InChI=1S/C33H62O9Si2/c1-17-37-30(35)39-21-19-23(3)28(41-43(13,14)32(7,8)9)25(5)27(34)26(6)29(42-44(15,16)33(10,11)12)24(4)20-22-40-31(36)38-18-2/h19-20,25-26,28-29H,17-18,21-22H2,1-16H3/b23-19+,24-20+/t25-,26+,28-,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 659.02 g/mol, XLogP of 8.85, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11585524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).