(4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol

C27H38O2Si — CID 71551406

IUPAC(4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol
SMILESC=CC[C@H](O)/C(C)=C/[C@@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H38O2Si/c1-7-14-26(28)23(3)21-22(2)19-20-29-30(27(4,5)6,24-15-10-8-11-16-24)25-17-12-9-13-18-25/h7-13,15-18,21-22,26,28H,1,14,19-20H2,2-6H3/b23-21+/t22-,26-/m0/s1
InChIKeySHBLQWVYUQVCOH-SZUSGRMQSA-N
MW422.69 g/mol
LogP5.47
Rot. Bonds10

About (4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol

(4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol (PubChem CID 71551406) has the molecular formula C27H38O2Si and a molecular weight of 422.69 g/mol. Its IUPAC name is (4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol.

Molecular Properties

Compound Name(4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol
PubChem CID71551406
Molecular FormulaC27H38O2Si
Molecular Weight422.69 g/mol
Exact Mass422.26
IUPAC Name(4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol
SMILESC=CC[C@H](O)/C(C)=C/[C@@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H38O2Si/c1-7-14-26(28)23(3)21-22(2)19-20-29-30(27(4,5)6,24-15-10-8-11-16-24)25-17-12-9-13-18-25/h7-13,15-18,21-22,26,28H,1,14,19-20H2,2-6H3/b23-21+/t22-,26-/m0/s1
InChIKeySHBLQWVYUQVCOH-SZUSGRMQSA-N
XLogP5.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.69
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R,6R)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyloct-7-ene-3,5-diol
CID 10788581
(2S,3R,4S)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylhexane-1,2,4-triol
CID 162397807
(4S,6S)-7-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-1-en-4-ol
CID 132510490
(3S)-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-3-ol
CID 174143208
(2E)-1-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-4-ol
CID 25068244
(2R,3S,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-7-ene-3,5-diol
CID 11133705
12-[tert-butyl(diphenyl)silyl]oxydodec-1-en-6-ol
CID 168962199
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-en-1-ol;(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pent-4-en-1-ol
CID 160880353
(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-ol
CID 10026512
(2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxypentane-2,3-diol
CID 11784542
2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]propane-1,3-diol
CID 69285405
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539

Frequently Asked Questions

What is the IUPAC name of (4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol?
The IUPAC name of (4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol (CID 71551406) is (4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol.
What is the SMILES notation for (4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol?
The canonical SMILES for (4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol is C=CC[C@H](O)/C(C)=C/[C@@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol?
The InChIKey is SHBLQWVYUQVCOH-SZUSGRMQSA-N. The full InChI is InChI=1S/C27H38O2Si/c1-7-14-26(28)23(3)21-22(2)19-20-29-30(27(4,5)6,24-15-10-8-11-16-24)25-17-12-9-13-18-25/h7-13,15-18,21-22,26,28H,1,14,19-20H2,2-6H3/b23-21+/t22-,26-/m0/s1.
What are the key properties of (4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol?
(4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol has a molecular weight of 422.69 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E,7S)-9-[tert-butyl(diphenyl)silyl]oxy-5,7-dimethylnona-1,5-dien-4-ol is sourced from PubChem (CID 71551406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).