(3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol

C36H62O6Si2 — CID 10699403

IUPAC(3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol
SMILESCOc1ccc(CO[C@@H]([C@H](CO[Si](C)(C)C(C)(C)C)OCc2ccccc2)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C36H62O6Si2/c1-34(2,3)43(10,11)41-27-31(39-25-28-17-15-14-16-18-28)33(40-26-29-19-21-30(38-9)22-20-29)36(7,8)32(23-24-37)42-44(12,13)35(4,5)6/h14-22,31-33,37H,23-27H2,1-13H3/t31-,32-,33-/m0/s1
InChIKeyZQKXQGNLSIRNOX-ZDCRTTOTSA-N
MW647.06 g/mol
LogP8.99
Rot. Bonds17

About (3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol

(3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol (PubChem CID 10699403) has the molecular formula C36H62O6Si2 and a molecular weight of 647.06 g/mol. Its IUPAC name is (3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol.

Molecular Properties

Compound Name(3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol
PubChem CID10699403
Molecular FormulaC36H62O6Si2
Molecular Weight647.06 g/mol
Exact Mass646.41
IUPAC Name(3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol
SMILESCOc1ccc(CO[C@@H]([C@H](CO[Si](C)(C)C(C)(C)C)OCc2ccccc2)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C36H62O6Si2/c1-34(2,3)43(10,11)41-27-31(39-25-28-17-15-14-16-18-28)33(40-26-29-19-21-30(38-9)22-20-29)36(7,8)32(23-24-37)42-44(12,13)35(4,5)6/h14-22,31-33,37H,23-27H2,1-13H3/t31-,32-,33-/m0/s1
InChIKeyZQKXQGNLSIRNOX-ZDCRTTOTSA-N
XLogP8.99
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.06
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,6R,7S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methoxy]-5,5-dimethyl-3,7-bis(phenylmethoxy)octan-2-one
CID 11125575
4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 72970803
(E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyloct-6-en-1-ol
CID 10873547
(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
(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-[(2R,3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-3-yl]oxy-dimethylsilane
CID 16754070
(E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol
CID 11761109
(E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol
CID 53309488
(2R,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris[(4-methoxyphenyl)methoxy]pentan-2-amine
CID 11828294
(2S,3R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-1-ol
CID 14378941
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]hexan-2-one
CID 25191553

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol?
The IUPAC name of (3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol (CID 10699403) is (3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol.
What is the SMILES notation for (3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol?
The canonical SMILES for (3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol is COc1ccc(CO[C@@H]([C@H](CO[Si](C)(C)C(C)(C)C)OCc2ccccc2)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol?
The InChIKey is ZQKXQGNLSIRNOX-ZDCRTTOTSA-N. The full InChI is InChI=1S/C36H62O6Si2/c1-34(2,3)43(10,11)41-27-31(39-25-28-17-15-14-16-18-28)33(40-26-29-19-21-30(38-9)22-20-29)36(7,8)32(23-24-37)42-44(12,13)35(4,5)6/h14-22,31-33,37H,23-27H2,1-13H3/t31-,32-,33-/m0/s1.
What are the key properties of (3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol?
(3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol has a molecular weight of 647.06 g/mol, XLogP of 8.99, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-6-phenylmethoxyheptan-1-ol is sourced from PubChem (CID 10699403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).