(3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one

C41H62O6Si2 — CID 71559573

IUPAC(3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one
SMILESCOc1ccc(CO[C@@H](CCc2ccc(O[Si](C)(C)C(C)(C)C)cc2)CC(=O)C[C@@H](O)CCc2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc1
InChIInChI=1S/C41H62O6Si2/c1-40(2,3)48(8,9)46-37-23-13-31(14-24-37)12-20-34(42)28-35(43)29-39(45-30-33-18-21-36(44-7)22-19-33)27-17-32-15-25-38(26-16-32)47-49(10,11)41(4,5)6/h13-16,18-19,21-26,34,39,42H,12,17,20,27-30H2,1-11H3/t34-,39-/m0/s1
InChIKeyWZGFOYDFWUFQLD-FPCLRPRSSA-N
MW707.11 g/mol
LogP10.32
Rot. Bonds18

About (3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one

(3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one (PubChem CID 71559573) has the molecular formula C41H62O6Si2 and a molecular weight of 707.11 g/mol. Its IUPAC name is (3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one.

Molecular Properties

Compound Name(3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one
PubChem CID71559573
Molecular FormulaC41H62O6Si2
Molecular Weight707.11 g/mol
Exact Mass706.41
IUPAC Name(3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one
SMILESCOc1ccc(CO[C@@H](CCc2ccc(O[Si](C)(C)C(C)(C)C)cc2)CC(=O)C[C@@H](O)CCc2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc1
InChIInChI=1S/C41H62O6Si2/c1-40(2,3)48(8,9)46-37-23-13-31(14-24-37)12-20-34(42)28-35(43)29-39(45-30-33-18-21-36(44-7)22-19-33)27-17-32-15-25-38(26-16-32)47-49(10,11)41(4,5)6/h13-16,18-19,21-26,34,39,42H,12,17,20,27-30H2,1-11H3/t34-,39-/m0/s1
InChIKeyWZGFOYDFWUFQLD-FPCLRPRSSA-N
XLogP10.32
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.11
LogP ≤ 510.32
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

(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 72970803
tert-butyl-[4-[(4-methoxyphenyl)methyl]phenoxy]-dimethylsilane
CID 23553287
ethyl (3R)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 10015086
tert-butyl-dimethyl-(4-propylphenoxy)silane;2-hydroxybutanedioic acid
CID 174782746
(4S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-7,9-dimethyl-10-phenylmethoxydecan-2-one
CID 11318925
(5S,7R)-5-hydroxy-1-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methoxy]icosan-3-one
CID 16741936
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11234824
(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
methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-hydroxypropanoate;methyl 3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(4-methylphenyl)methoxy]propanoate
CID 161119989
[(E,3R)-7-bromo-1-[(4-methoxyphenyl)methoxy]-5-methylhept-5-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 59051507

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one?
The IUPAC name of (3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one (CID 71559573) is (3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one.
What is the SMILES notation for (3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one?
The canonical SMILES for (3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one is COc1ccc(CO[C@@H](CCc2ccc(O[Si](C)(C)C(C)(C)C)cc2)CC(=O)C[C@@H](O)CCc2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc1.
What is the InChIKey of (3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one?
The InChIKey is WZGFOYDFWUFQLD-FPCLRPRSSA-N. The full InChI is InChI=1S/C41H62O6Si2/c1-40(2,3)48(8,9)46-37-23-13-31(14-24-37)12-20-34(42)28-35(43)29-39(45-30-33-18-21-36(44-7)22-19-33)27-17-32-15-25-38(26-16-32)47-49(10,11)41(4,5)6/h13-16,18-19,21-26,34,39,42H,12,17,20,27-30H2,1-11H3/t34-,39-/m0/s1.
What are the key properties of (3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one?
(3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one has a molecular weight of 707.11 g/mol, XLogP of 10.32, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-1,9-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-hydroxy-7-[(4-methoxyphenyl)methoxy]nonan-5-one is sourced from PubChem (CID 71559573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).