(2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol

C26H46O3Si — CID 101258878

IUPAC(2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol
SMILESC=C(C[C@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)[C@H](C)COCc1ccccc1
InChIInChI=1S/C26H46O3Si/c1-19(2)25(29-30(9,10)26(6,7)8)22(5)24(27)16-20(3)21(4)17-28-18-23-14-12-11-13-15-23/h11-15,19,21-22,24-25,27H,3,16-18H2,1-2,4-10H3/t21-,22+,24+,25+/m1/s1
InChIKeyBEYHXESMLLDJJH-NJRQHTIISA-N
MW434.74 g/mol
LogP6.83
Rot. Bonds12

About (2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol

(2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol (PubChem CID 101258878) has the molecular formula C26H46O3Si and a molecular weight of 434.74 g/mol. Its IUPAC name is (2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol.

Molecular Properties

Compound Name(2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol
PubChem CID101258878
Molecular FormulaC26H46O3Si
Molecular Weight434.74 g/mol
Exact Mass434.32
IUPAC Name(2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol
SMILESC=C(C[C@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)[C@H](C)COCc1ccccc1
InChIInChI=1S/C26H46O3Si/c1-19(2)25(29-30(9,10)26(6,7)8)22(5)24(27)16-20(3)21(4)17-28-18-23-14-12-11-13-15-23/h11-15,19,21-22,24-25,27H,3,16-18H2,1-2,4-10H3/t21-,22+,24+,25+/m1/s1
InChIKeyBEYHXESMLLDJJH-NJRQHTIISA-N
XLogP6.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.74
LogP ≤ 56.83
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'}

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Related Compounds

(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
(5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]non-1-en-5-ol
CID 71697287
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol
CID 11763383
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
(2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol
CID 101358520
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
CID 15449425
(2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol
CID 134934585
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
(5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one
CID 11045443

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol?
The IUPAC name of (2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol (CID 101258878) is (2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol.
What is the SMILES notation for (2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol?
The canonical SMILES for (2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol is C=C(C[C@H](O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)[C@H](C)COCc1ccccc1.
What is the InChIKey of (2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol?
The InChIKey is BEYHXESMLLDJJH-NJRQHTIISA-N. The full InChI is InChI=1S/C26H46O3Si/c1-19(2)25(29-30(9,10)26(6,7)8)22(5)24(27)16-20(3)21(4)17-28-18-23-14-12-11-13-15-23/h11-15,19,21-22,24-25,27H,3,16-18H2,1-2,4-10H3/t21-,22+,24+,25+/m1/s1.
What are the key properties of (2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol?
(2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol has a molecular weight of 434.74 g/mol, XLogP of 6.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol is sourced from PubChem (CID 101258878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).