[(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate

C22H40O6Si — CID 134830610

IUPAC[(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](C)OC(=O)/C=C/C[C@@H](C[C@@H](C)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O6Si/c1-9-26-20(24)14-10-12-18(3)27-21(25)15-11-13-19(16-17(2)23)28-29(7,8)22(4,5)6/h10-11,14-15,17-19,23H,9,12-13,16H2,1-8H3/b14-10+,15-11+/t17-,18-,19+/m1/s1
InChIKeyDXBJWOVUBYBAQL-LWBLMGSESA-N
MW428.64 g/mol
LogP4.54
Rot. Bonds12

About [(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate

[(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate (PubChem CID 134830610) has the molecular formula C22H40O6Si and a molecular weight of 428.64 g/mol. Its IUPAC name is [(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate.

Molecular Properties

Compound Name[(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate
PubChem CID134830610
Molecular FormulaC22H40O6Si
Molecular Weight428.64 g/mol
Exact Mass428.26
IUPAC Name[(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](C)OC(=O)/C=C/C[C@@H](C[C@@H](C)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O6Si/c1-9-26-20(24)14-10-12-18(3)27-21(25)15-11-13-19(16-17(2)23)28-29(7,8)22(4,5)6/h10-11,14-15,17-19,23H,9,12-13,16H2,1-8H3/b14-10+,15-11+/t17-,18-,19+/m1/s1
InChIKeyDXBJWOVUBYBAQL-LWBLMGSESA-N
XLogP4.54
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Macrolactin A
CID 10949443
(3Z,5E,8R,9E,11Z,14S,16S,17E,19E,24R)-8,14,16-trihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 6451096
Macrolactin I
CID 6390938
Macrolactin H
CID 9978474
Macrolactin G
CID 11741844
Colletol
CID 139583671
Ficiolide C
CID 139584743
(5E,8S,14S,16R,17E,19E,24R)-8,14,16-trihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 163195044
Bamemacrolactin A
CID 170988393
Lactone D
CID 5387122
(3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 146680829
8,14,16-Trihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 359588

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate?
The IUPAC name of [(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate (CID 134830610) is [(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate.
What is the SMILES notation for [(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate?
The canonical SMILES for [(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate is CCOC(=O)/C=C/C[C@@H](C)OC(=O)/C=C/C[C@@H](C[C@@H](C)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate?
The InChIKey is DXBJWOVUBYBAQL-LWBLMGSESA-N. The full InChI is InChI=1S/C22H40O6Si/c1-9-26-20(24)14-10-12-18(3)27-21(25)15-11-13-19(16-17(2)23)28-29(7,8)22(4,5)6/h10-11,14-15,17-19,23H,9,12-13,16H2,1-8H3/b14-10+,15-11+/t17-,18-,19+/m1/s1.
What are the key properties of [(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate?
[(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate has a molecular weight of 428.64 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-6-ethoxy-6-oxohex-4-en-2-yl] (E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoate is sourced from PubChem (CID 134830610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).