(8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol

C35H43FO4Si — CID 91047673

IUPAC(8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol
SMILESCOc1ccc(COCCC#CC(O)C(F)=C[C@@H](C)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C35H43FO4Si/c1-27(25-33(36)34(37)19-13-14-24-39-26-29-20-22-30(38-6)23-21-29)28(2)40-41(35(3,4)5,31-15-9-7-10-16-31)32-17-11-8-12-18-32/h7-12,15-18,20-23,25,27-28,34,37H,14,24,26H2,1-6H3/t27-,28-,34?/m1/s1
InChIKeyREDASBRMCKOAPZ-VNPSQQOISA-N
MW574.81 g/mol
LogP6.42
Rot. Bonds12

About (8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol

(8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol (PubChem CID 91047673) has the molecular formula C35H43FO4Si and a molecular weight of 574.81 g/mol. Its IUPAC name is (8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol.

Molecular Properties

Compound Name(8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol
PubChem CID91047673
Molecular FormulaC35H43FO4Si
Molecular Weight574.81 g/mol
Exact Mass574.29
IUPAC Name(8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol
SMILESCOc1ccc(COCCC#CC(O)C(F)=C[C@@H](C)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C35H43FO4Si/c1-27(25-33(36)34(37)19-13-14-24-39-26-29-20-22-30(38-6)23-21-29)28(2)40-41(35(3,4)5,31-15-9-7-10-16-31)32-17-11-8-12-18-32/h7-12,15-18,20-23,25,27-28,34,37H,14,24,26H2,1-6H3/t27-,28-,34?/m1/s1
InChIKeyREDASBRMCKOAPZ-VNPSQQOISA-N
XLogP6.42
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-5-methylhept-1-en-4-ol
CID 11731013
tert-butyl-[(2R,3R)-5,5-dibromo-3-methylpent-4-en-2-yl]oxy-diphenylsilane
CID 59466620
(2S,3Z,5S,6Z,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]dodeca-3,6-dien-5-ol
CID 166444797
(3S)-10-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-13-[(4-methoxyphenyl)methoxy]-3-prop-1-en-2-yltrideca-6,11-diynal
CID 10887162
(1R,2R,3R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-3-methyl-5-phenylmethoxypentan-1-ol
CID 134866735
(3R,4R,5S,6S,9S,10S,11R)-12-[tert-butyl(diphenyl)silyl]oxy-4,10-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9,11-tetramethyldodec-7-yn-6-ol
CID 10747636
tert-butyl-[(2S)-1-[(4E,6E,8E)-dodeca-4,6,8-trienoxy]-3-[(4-methoxyphenyl)methoxy]propan-2-yl]oxy-diphenylsilane
CID 10793853
tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
CID 100990270
[(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
CID 101483005
tert-butyl-[(2S)-1-[(4-methoxyphenyl)methoxy]-6-(oxan-2-yloxy)hex-4-yn-2-yl]oxy-diphenylsilane
CID 10918855
tert-butyl-[(11S)-11-(2,2-dimethoxyethyl)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-4,12-dimethyltridec-12-en-2,7-diyn-6-yl]oxy-diphenylsilane
CID 10580858
(3S,7S,9R)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-3,7-bis(phenylmethoxy)dec-5-yn-4-ol
CID 11983685

Frequently Asked Questions

What is the IUPAC name of (8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol?
The IUPAC name of (8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol (CID 91047673) is (8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol.
What is the SMILES notation for (8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol?
The canonical SMILES for (8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol is COc1ccc(COCCC#CC(O)C(F)=C[C@@H](C)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol?
The InChIKey is REDASBRMCKOAPZ-VNPSQQOISA-N. The full InChI is InChI=1S/C35H43FO4Si/c1-27(25-33(36)34(37)19-13-14-24-39-26-29-20-22-30(38-6)23-21-29)28(2)40-41(35(3,4)5,31-15-9-7-10-16-31)32-17-11-8-12-18-32/h7-12,15-18,20-23,25,27-28,34,37H,14,24,26H2,1-6H3/t27-,28-,34?/m1/s1.
What are the key properties of (8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol?
(8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol has a molecular weight of 574.81 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R)-9-[tert-butyl(diphenyl)silyl]oxy-6-fluoro-1-[(4-methoxyphenyl)methoxy]-8-methyldec-6-en-3-yn-5-ol is sourced from PubChem (CID 91047673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).