(2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol

C29H56O5Si2 — CID 14378941

IUPAC(2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)CO
InChIInChI=1S/C29H56O5Si2/c1-15-25(33-35(11,12)27(3,4)5)29(9,34-36(13,14)28(6,7)8)26(22(2)20-30)32-21-23-16-18-24(31-10)19-17-23/h16-19,22,25-26,30H,15,20-21H2,1-14H3/t22-,25+,26+,29+/m0/s1
InChIKeyNUETYSRPGZHCEZ-YDERHJMWSA-N
MW540.93 g/mol
LogP7.79
Rot. Bonds13

About (2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol

(2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol (PubChem CID 14378941) has the molecular formula C29H56O5Si2 and a molecular weight of 540.93 g/mol. Its IUPAC name is (2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol
PubChem CID14378941
Molecular FormulaC29H56O5Si2
Molecular Weight540.93 g/mol
Exact Mass540.37
IUPAC Name(2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol
SMILESCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)CO
InChIInChI=1S/C29H56O5Si2/c1-15-25(33-35(11,12)27(3,4)5)29(9,34-36(13,14)28(6,7)8)26(22(2)20-30)32-21-23-16-18-24(31-10)19-17-23/h16-19,22,25-26,30H,15,20-21H2,1-14H3/t22-,25+,26+,29+/m0/s1
InChIKeyNUETYSRPGZHCEZ-YDERHJMWSA-N
XLogP7.79
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol
CID 71469752
(2S,3R,4R,5R,6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-7,9-dien-1-ol
CID 59891908
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
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-ol
CID 56647550
(3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol
CID 10699403
(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]-5-methyl-8-trimethylsilyloct-7-yn-1-ol
CID 15606034
tert-butyl-[(Z,1R,2R,3S,4R)-1-ethyl-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-5-trimethylsilyloxyhept-5-enoxy]-dimethylsilane
CID 11827311
(3S,5R,6R)-8-bromo-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-6-phenylmethoxynonanal
CID 10532125
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane
CID 15814219
tert-butyl-[(3R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyldec-9-yn-5-yl]oxy-dimethylsilane
CID 25228674
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol?
The IUPAC name of (2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol (CID 14378941) is (2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol.
What is the SMILES notation for (2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol?
The canonical SMILES for (2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol is CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)CO.
What is the InChIKey of (2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol?
The InChIKey is NUETYSRPGZHCEZ-YDERHJMWSA-N. The full InChI is InChI=1S/C29H56O5Si2/c1-15-25(33-35(11,12)27(3,4)5)29(9,34-36(13,14)28(6,7)8)26(22(2)20-30)32-21-23-16-18-24(31-10)19-17-23/h16-19,22,25-26,30H,15,20-21H2,1-14H3/t22-,25+,26+,29+/m0/s1.
What are the key properties of (2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol?
(2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol has a molecular weight of 540.93 g/mol, XLogP of 7.79, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol is sourced from PubChem (CID 14378941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).