ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate

C22H35BrO5 — CID 10813790

IUPACethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)C[C@H](C)[C@@H](/C=C(Br)/C=C/C(C)=C/CO)OCOC
InChIInChI=1S/C22H35BrO5/c1-7-27-22(25)19(5)13-17(3)12-18(4)21(28-15-26-6)14-20(23)9-8-16(2)10-11-24/h8-10,13-14,17-18,21,24H,7,11-12,15H2,1-6H3/b9-8+,16-10+,19-13+,20-14-/t17-,18-,21+/m0/s1
InChIKeyFQWIRHJPRWNHJG-HLIZLOKWSA-N
MW459.42 g/mol
LogP4.92
Rot. Bonds13

About ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate

ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate (PubChem CID 10813790) has the molecular formula C22H35BrO5 and a molecular weight of 459.42 g/mol. Its IUPAC name is ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate
PubChem CID10813790
Molecular FormulaC22H35BrO5
Molecular Weight459.42 g/mol
Exact Mass458.17
IUPAC Nameethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate
SMILESCCOC(=O)/C(C)=C/[C@@H](C)C[C@H](C)[C@@H](/C=C(Br)/C=C/C(C)=C/CO)OCOC
InChIInChI=1S/C22H35BrO5/c1-7-27-22(25)19(5)13-17(3)12-18(4)21(28-15-26-6)14-20(23)9-8-16(2)10-11-24/h8-10,13-14,17-18,21,24H,7,11-12,15H2,1-6H3/b9-8+,16-10+,19-13+,20-14-/t17-,18-,21+/m0/s1
InChIKeyFQWIRHJPRWNHJG-HLIZLOKWSA-N
XLogP4.92
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate with MolForge

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Related Compounds

ethyl (2E,4S,6S,7S)-9,9-dibromo-7-(methoxymethoxy)-2,4,6-trimethylnona-2,8-dienoate
CID 10575175
ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate
CID 10650774
ethyl (2E,4E,6E,8E,10E,12R,13S)-12-hydroxy-4,6,10,13,15-pentamethylhexadeca-2,4,6,8,10-pentaenoate
CID 126704600
ethyl (2E,4S,8E,10E,12E)-7,14-dihydroxy-2,4,10,12-tetramethyltetradeca-2,8,10,12-tetraenoate
CID 21592935
(3E,5E,8S,9E,11S,12R,13E,15E,18R)-11,18-diethyl-8,12-dihydroxy-3,9,13,15-tetramethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
CID 51356545
ethyl (2E,4E,7S,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate
CID 70676558
ethyl (2E,4E,8R,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldodeca-2,4,11-trienoate
CID 70676560
ethyl (2E,4E,7R,8S,9R)-7-hydroxy-9-(methoxymethoxy)-4,8-dimethyldeca-2,4-dienoate
CID 70677191

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate?
The IUPAC name of ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate (CID 10813790) is ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate.
What is the SMILES notation for ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate?
The canonical SMILES for ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate is CCOC(=O)/C(C)=C/[C@@H](C)C[C@H](C)[C@@H](/C=C(Br)/C=C/C(C)=C/CO)OCOC.
What is the InChIKey of ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate?
The InChIKey is FQWIRHJPRWNHJG-HLIZLOKWSA-N. The full InChI is InChI=1S/C22H35BrO5/c1-7-27-22(25)19(5)13-17(3)12-18(4)21(28-15-26-6)14-20(23)9-8-16(2)10-11-24/h8-10,13-14,17-18,21,24H,7,11-12,15H2,1-6H3/b9-8+,16-10+,19-13+,20-14-/t17-,18-,21+/m0/s1.
What are the key properties of ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate?
ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate has a molecular weight of 459.42 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4S,6S,7S,8Z,10E,12E)-9-bromo-14-hydroxy-7-(methoxymethoxy)-2,4,6,12-tetramethyltetradeca-2,8,10,12-tetraenoate is sourced from PubChem (CID 10813790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).