ethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate

C20H40O5Si — CID 42632122

IUPACethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](O)[C@H](O)CCCCC[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O5Si/c1-8-24-19(23)15-14-18(22)17(21)13-11-9-10-12-16(2)25-26(6,7)20(3,4)5/h14-18,21-22H,8-13H2,1-7H3/b15-14+/t16-,17-,18-/m1/s1
InChIKeyUXMLAPRICCKJQF-ICHCFRATSA-N
MW388.62 g/mol
LogP4.19
Rot. Bonds12

About ethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate

ethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate (PubChem CID 42632122) has the molecular formula C20H40O5Si and a molecular weight of 388.62 g/mol. Its IUPAC name is ethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate
PubChem CID42632122
Molecular FormulaC20H40O5Si
Molecular Weight388.62 g/mol
Exact Mass388.26
IUPAC Nameethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](O)[C@H](O)CCCCC[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O5Si/c1-8-24-19(23)15-14-18(22)17(21)13-11-9-10-12-16(2)25-26(6,7)20(3,4)5/h14-18,21-22H,8-13H2,1-7H3/b15-14+/t16-,17-,18-/m1/s1
InChIKeyUXMLAPRICCKJQF-ICHCFRATSA-N
XLogP4.19
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.62
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5r,6s,16r,3e)-5,6-Dihydroxy-16-methyloxacyclohexadec-3-en-2-one
CID 15737231
(5R,6S,15S,16R,E)-5,6,15-Trihydroxy-16-methyloxacyclohexadec-3-en-2-one
CID 132967554
(1R,3Z,7S,9E,11S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11634453
Cladospolide A
CID 11020642
(1R,3Z,7S,9E,11S,17R)-11-hydroxy-7-(hydroxymethyl)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 44402264
[(5R)-dec-1-en-5-yl] (2E,4R,5R,7R)-4,5,7-trihydroxydeca-2,9-dienoate
CID 50911002
(3E,5S,6R,8R,14S)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
CID 50911007
(3E,5S,6S,8S,14S)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
CID 50911014
(3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
CID 50911017
[(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate
CID 50911018
[(5R)-dec-1-en-5-yl] (2E,4S,5S,7R)-4,5,7-trihydroxydeca-2,9-dienoate
CID 50911021
[(5S)-dec-1-en-5-yl] (2E,4S,5S,7R)-4,5,7-trihydroxydeca-2,9-dienoate
CID 50911022

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate?
The IUPAC name of ethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate (CID 42632122) is ethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate.
What is the SMILES notation for ethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate?
The canonical SMILES for ethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate is CCOC(=O)/C=C/[C@@H](O)[C@H](O)CCCCC[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate?
The InChIKey is UXMLAPRICCKJQF-ICHCFRATSA-N. The full InChI is InChI=1S/C20H40O5Si/c1-8-24-19(23)15-14-18(22)17(21)13-11-9-10-12-16(2)25-26(6,7)20(3,4)5/h14-18,21-22H,8-13H2,1-7H3/b15-14+/t16-,17-,18-/m1/s1.
What are the key properties of ethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate?
ethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate has a molecular weight of 388.62 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxydodec-2-enoate is sourced from PubChem (CID 42632122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).