(3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol

C26H34O3Si — CID 102152953

IUPAC(3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol
SMILESC#CC[C@@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](O)[C@@H](C=C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C26H34O3Si/c1-7-12-20(3)26(29-19-21-15-17-22(28-4)18-16-21)25(27)24(8-2)30(5,6)23-13-10-9-11-14-23/h1,8-11,13-18,20,24-27H,2,12,19H2,3-6H3/t20-,24-,25-,26-/m1/s1
InChIKeyFEDHOYFMXISTQN-XTKIHQQCSA-N
MW422.64 g/mol
LogP4.77
Rot. Bonds11

About (3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol

(3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol (PubChem CID 102152953) has the molecular formula C26H34O3Si and a molecular weight of 422.64 g/mol. Its IUPAC name is (3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol
PubChem CID102152953
Molecular FormulaC26H34O3Si
Molecular Weight422.64 g/mol
Exact Mass422.23
IUPAC Name(3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol
SMILESC#CC[C@@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](O)[C@@H](C=C)[Si](C)(C)c1ccccc1
InChIInChI=1S/C26H34O3Si/c1-7-12-20(3)26(29-19-21-15-17-22(28-4)18-16-21)25(27)24(8-2)30(5,6)23-13-10-9-11-14-23/h1,8-11,13-18,20,24-27H,2,12,19H2,3-6H3/t20-,24-,25-,26-/m1/s1
InChIKeyFEDHOYFMXISTQN-XTKIHQQCSA-N
XLogP4.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol
CID 72976602
(3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 118194675
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
(3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol
CID 102482255
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane
CID 15814219
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
(3R,4S)-4-[(2S,3S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-en-2-yl]-3-methyloxetan-2-one
CID 102109955
1-[[(4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)hepta-1,6-dien-3-yl]oxymethyl]-4-methoxybenzene
CID 11786349
(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
CID 174667133
(2S,3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylbutan-2-ol
CID 121462720
(3R,4R,5S,6R)-6-[(4-methoxyphenyl)methoxy]-3,5-dimethyl-10-phenylmethoxydec-1-en-4-ol
CID 101054913

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol?
The IUPAC name of (3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol (CID 102152953) is (3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol.
What is the SMILES notation for (3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol?
The canonical SMILES for (3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol is C#CC[C@@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](O)[C@@H](C=C)[Si](C)(C)c1ccccc1.
What is the InChIKey of (3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol?
The InChIKey is FEDHOYFMXISTQN-XTKIHQQCSA-N. The full InChI is InChI=1S/C26H34O3Si/c1-7-12-20(3)26(29-19-21-15-17-22(28-4)18-16-21)25(27)24(8-2)30(5,6)23-13-10-9-11-14-23/h1,8-11,13-18,20,24-27H,2,12,19H2,3-6H3/t20-,24-,25-,26-/m1/s1.
What are the key properties of (3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol?
(3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol has a molecular weight of 422.64 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol is sourced from PubChem (CID 102152953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).