(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

C36H60O6Si — CID 10865040

IUPAC(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
SMILESCOc1ccc(CO[C@H](C(C)C)[C@@H](C)[C@H](O)C[C@@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)COCc2ccccc2)cc1
InChIInChI=1S/C36H60O6Si/c1-25(2)34(41-24-30-17-19-31(39-9)20-18-30)27(4)32(37)21-33(38)28(5)35(42-43(10,11)36(6,7)8)26(3)22-40-23-29-15-13-12-14-16-29/h12-20,25-28,32-35,37-38H,21-24H2,1-11H3/t26-,27+,28-,32-,33-,34-,35-/m1/s1
InChIKeyWNJMICJTMSGIHL-DQVOAMCBSA-N
MW616.96 g/mol
LogP7.86
Rot. Bonds18

About (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

(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 (PubChem CID 10865040) has the molecular formula C36H60O6Si and a molecular weight of 616.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10865040
Molecular FormulaC36H60O6Si
Molecular Weight616.96 g/mol
Exact Mass616.42
IUPAC Name(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
SMILESCOc1ccc(CO[C@H](C(C)C)[C@@H](C)[C@H](O)C[C@@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)COCc2ccccc2)cc1
InChIInChI=1S/C36H60O6Si/c1-25(2)34(41-24-30-17-19-31(39-9)20-18-30)27(4)32(37)21-33(38)28(5)35(42-43(10,11)36(6,7)8)26(3)22-40-23-29-15-13-12-14-16-29/h12-20,25-28,32-35,37-38H,21-24H2,1-11H3/t26-,27+,28-,32-,33-,34-,35-/m1/s1
InChIKeyWNJMICJTMSGIHL-DQVOAMCBSA-N
XLogP7.86
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.96
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 177467980
3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 58762106
tert-butyl-[(2R,3S,4S)-1-iodo-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentan-3-yl]oxy-dimethylsilane
CID 11329357
tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane
CID 16732701
(2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol
CID 101258878
(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol
CID 71469752
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
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
ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
CID 10906647
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
(2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol
CID 102160249

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CO[C@H](C(C)C)[C@@H](C)[C@H](O)C[C@@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)COCc2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is WNJMICJTMSGIHL-DQVOAMCBSA-N. The full InChI is InChI=1S/C36H60O6Si/c1-25(2)34(41-24-30-17-19-31(39-9)20-18-30)27(4)32(37)21-33(38)28(5)35(42-43(10,11)36(6,7)8)26(3)22-40-23-29-15-13-12-14-16-29/h12-20,25-28,32-35,37-38H,21-24H2,1-11H3/t26-,27+,28-,32-,33-,34-,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 616.96 g/mol, XLogP of 7.86, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10865040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).