[(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate

C18H30O5Si — CID 11508665

IUPAC[(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](/C=C/C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C=C
InChIInChI=1S/C18H30O5Si/c1-9-14(19)16(22-17(21)10-2)12-11-15(20)13(3)23-24(7,8)18(4,5)6/h9-14,16,19H,1-2H2,3-8H3/b12-11+/t13-,14-,16-/m0/s1
InChIKeyPJZKGMBSTLAQKM-VFCLJNIBSA-N
MW354.52 g/mol
LogP3.17
Rot. Bonds9

About [(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate

[(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate (PubChem CID 11508665) has the molecular formula C18H30O5Si and a molecular weight of 354.52 g/mol. Its IUPAC name is [(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate
PubChem CID11508665
Molecular FormulaC18H30O5Si
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Name[(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](/C=C/C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C=C
InChIInChI=1S/C18H30O5Si/c1-9-14(19)16(22-17(21)10-2)12-11-15(20)13(3)23-24(7,8)18(4,5)6/h9-14,16,19H,1-2H2,3-8H3/b12-11+/t13-,14-,16-/m0/s1
InChIKeyPJZKGMBSTLAQKM-VFCLJNIBSA-N
XLogP3.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,8-diacetyloxy-2,6-octadiene
CID 5468986
Ethyl-(4S,6-octadienoate
CID 5468988
Ethyl (4R*,5R*)-(E)-4-hydroxy-5-(tert-butyldimethylsilyl)oxy-2-hexenoate
CID 11493008
(2S,3S)-2-[(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-oxopent-1-enyl]-3-hydroxy-2,3-dihydropyran-6-one
CID 11624020
methyl (E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypent-2-enoate
CID 17756451
methyl (E,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhex-2-enoate
CID 25171275
methyl (E)-5-hydroxy-6-triethylsilyloxyhex-2-enoate
CID 60149485
methyl (E,4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate
CID 71567019
ethyl (2E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynona-2,8-dienoate
CID 135015588
ethyl (E,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methoxyhex-2-enoate
CID 135024557
(2R)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2H-furan-5-one
CID 135075701
8-(Acetyloxy)-4-((tert-butyl(dimethyl)silyl)oxy)-5-hydroxy-2,6-octadienyl acetate
CID 6367320

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate?
The IUPAC name of [(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate (CID 11508665) is [(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate.
What is the SMILES notation for [(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate?
The canonical SMILES for [(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate is C=CC(=O)O[C@@H](/C=C/C(=O)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C=C.
What is the InChIKey of [(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate?
The InChIKey is PJZKGMBSTLAQKM-VFCLJNIBSA-N. The full InChI is InChI=1S/C18H30O5Si/c1-9-14(19)16(22-17(21)10-2)12-11-15(20)13(3)23-24(7,8)18(4,5)6/h9-14,16,19H,1-2H2,3-8H3/b12-11+/t13-,14-,16-/m0/s1.
What are the key properties of [(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate?
[(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate has a molecular weight of 354.52 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-oxonona-1,5-dien-4-yl] prop-2-enoate is sourced from PubChem (CID 11508665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).