(Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol

C25H44O5Si — CID 154707062

IUPAC(Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol
SMILESCOc1ccc(CO[C@H](CCO)[C@@H](C)/C=C\[C@H](O)[C@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H44O5Si/c1-19(9-14-23(27)20(2)17-30-31(7,8)25(3,4)5)24(15-16-26)29-18-21-10-12-22(28-6)13-11-21/h9-14,19-20,23-24,26-27H,15-18H2,1-8H3/b14-9-/t19-,20+,23-,24+/m0/s1
InChIKeyIZQBQROVWVSMBY-QNHDFUBHSA-N
MW452.71 g/mol
LogP5.17
Rot. Bonds13

About (Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol

(Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol (PubChem CID 154707062) has the molecular formula C25H44O5Si and a molecular weight of 452.71 g/mol. Its IUPAC name is (Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol.

Molecular Properties

Compound Name(Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol
PubChem CID154707062
Molecular FormulaC25H44O5Si
Molecular Weight452.71 g/mol
Exact Mass452.30
IUPAC Name(Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol
SMILESCOc1ccc(CO[C@H](CCO)[C@@H](C)/C=C\[C@H](O)[C@H](C)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H44O5Si/c1-19(9-14-23(27)20(2)17-30-31(7,8)25(3,4)5)24(15-16-26)29-18-21-10-12-22(28-6)13-11-21/h9-14,19-20,23-24,26-27H,15-18H2,1-8H3/b14-9-/t19-,20+,23-,24+/m0/s1
InChIKeyIZQBQROVWVSMBY-QNHDFUBHSA-N
XLogP5.17
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol with MolForge

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Launch Full Analysis

Related Compounds

4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 72970803
(3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol
CID 102380785
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866
(E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol
CID 11761109
(3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol
CID 10699403
tert-butyl-[(2R,3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-3-yl]oxy-dimethylsilane
CID 16754070
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734
(E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol
CID 10873547
(E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol
CID 14526006
(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
CID 134841574
(E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol
CID 53309488

Frequently Asked Questions

What is the IUPAC name of (Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol?
The IUPAC name of (Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol (CID 154707062) is (Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol.
What is the SMILES notation for (Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol?
The canonical SMILES for (Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol is COc1ccc(CO[C@H](CCO)[C@@H](C)/C=C\[C@H](O)[C@H](C)CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol?
The InChIKey is IZQBQROVWVSMBY-QNHDFUBHSA-N. The full InChI is InChI=1S/C25H44O5Si/c1-19(9-14-23(27)20(2)17-30-31(7,8)25(3,4)5)24(15-16-26)29-18-21-10-12-22(28-6)13-11-21/h9-14,19-20,23-24,26-27H,15-18H2,1-8H3/b14-9-/t19-,20+,23-,24+/m0/s1.
What are the key properties of (Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol?
(Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol has a molecular weight of 452.71 g/mol, XLogP of 5.17, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol is sourced from PubChem (CID 154707062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).