ethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate

C19H36O4Si — CID 134982114

IUPACethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[C@H](C)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-9-22-17(20)13-11-10-12-15(2)18(21)16(3)14-23-24(7,8)19(4,5)6/h10-13,15-16,18,21H,9,14H2,1-8H3/b12-10+,13-11+/t15-,16-,18-/m0/s1
InChIKeyHPOUTMHZACSONJ-VQUHOVMWSA-N
MW356.58 g/mol
LogP4.32
Rot. Bonds9

About ethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate

ethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate (PubChem CID 134982114) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is ethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate
PubChem CID134982114
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Nameethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/[C@H](C)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O4Si/c1-9-22-17(20)13-11-10-12-15(2)18(21)16(3)14-23-24(7,8)19(4,5)6/h10-13,15-16,18,21H,9,14H2,1-8H3/b12-10+,13-11+/t15-,16-,18-/m0/s1
InChIKeyHPOUTMHZACSONJ-VQUHOVMWSA-N
XLogP4.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Chaxalactin B
CID 54671552
Chaxalactin C
CID 54671553
chaxalactin A, (rel)-
CID 54671551
Atacamycin A
CID 56834469
Atacamycin B
CID 56834470
Atacamycin C
CID 56834471
22-But-1-enyl-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
CID 76166535
22-But-1-enyl-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
CID 76166537
22-But-1-enyl-14,15-dihydroxy-10,16-dimethoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
CID 76416376
22-But-1-enyl-14-hydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
CID 76416377
Chaxalactin A
CID 139584310
(3E,5E,7E,9S,11E,13R,14R,15S,16R,17Z,19E,22S)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
CID 139585059

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate (CID 134982114) is ethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate is CCOC(=O)/C=C/C=C/[C@H](C)[C@H](O)[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate?
The InChIKey is HPOUTMHZACSONJ-VQUHOVMWSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-9-22-17(20)13-11-10-12-15(2)18(21)16(3)14-23-24(7,8)19(4,5)6/h10-13,15-16,18,21H,9,14H2,1-8H3/b12-10+,13-11+/t15-,16-,18-/m0/s1.
What are the key properties of ethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate?
ethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate has a molecular weight of 356.58 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6S,7S,8S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6,8-dimethylnona-2,4-dienoate is sourced from PubChem (CID 134982114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).