[(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane

C34H58O5SSi2 — CID 11017650

IUPAC[(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]([C@H](C)[C@H](CCOCc1ccccc1)O[Si](CC)(CC)CC)[C@@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H58O5SSi2/c1-9-41(10-2,11-3)38-33(25-26-37-27-31-21-17-15-18-22-31)30(8)34(39-42(12-4,13-5)14-6)29(7)28-40(35,36)32-23-19-16-20-24-32/h15-24,29-30,33-34H,9-14,25-28H2,1-8H3/t29-,30+,33-,34-/m0/s1
InChIKeyAUZBUWRBNOTRQR-DDOVKQMLSA-N
MW635.07 g/mol
LogP9.12
Rot. Bonds21

About [(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane

[(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane (PubChem CID 11017650) has the molecular formula C34H58O5SSi2 and a molecular weight of 635.07 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane
PubChem CID11017650
Molecular FormulaC34H58O5SSi2
Molecular Weight635.07 g/mol
Exact Mass634.35
IUPAC Name[(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]([C@H](C)[C@H](CCOCc1ccccc1)O[Si](CC)(CC)CC)[C@@H](C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H58O5SSi2/c1-9-41(10-2,11-3)38-33(25-26-37-27-31-21-17-15-18-22-31)30(8)34(39-42(12-4,13-5)14-6)29(7)28-40(35,36)32-23-19-16-20-24-32/h15-24,29-30,33-34H,9-14,25-28H2,1-8H3/t29-,30+,33-,34-/m0/s1
InChIKeyAUZBUWRBNOTRQR-DDOVKQMLSA-N
XLogP9.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.07
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S)-2,4-dimethyl-7-phenylmethoxy-5-triethylsilyloxyheptane-1,3-diol
CID 10927398
(2R,3R)-2-methyl-5-phenylmethoxy-3-triethylsilyloxypentan-1-ol
CID 71734812
(4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyheptanal
CID 11382954
(E,4S,5S)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol
CID 11824661
methyl (E,4S,5R)-4-methyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-enoate
CID 71733589
(2S)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine
CID 97258677
(2R)-1-(benzenesulfonyl)-N-(2-phenylmethoxyethyl)propan-2-amine
CID 97258678
triethyl-[(E)-2-methyl-10-phenylmethoxydec-5-en-3-yl]oxysilane
CID 102122621
(E,4R,5S)-4-methyl-6-phenylmethoxy-5-triethylsilyloxyhex-2-en-1-ol
CID 15396344
benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate
CID 11337930
triethyl-[(3R,4S)-1-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-3-yl]oxysilane
CID 11013916
(E,4S,5R,6S)-2,4,6-trimethyl-7-phenylmethoxy-5-triethylsilyloxyhept-2-en-1-ol
CID 15396349

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane?
The IUPAC name of [(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane (CID 11017650) is [(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane.
What is the SMILES notation for [(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane?
The canonical SMILES for [(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]([C@H](C)[C@H](CCOCc1ccccc1)O[Si](CC)(CC)CC)[C@@H](C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane?
The InChIKey is AUZBUWRBNOTRQR-DDOVKQMLSA-N. The full InChI is InChI=1S/C34H58O5SSi2/c1-9-41(10-2,11-3)38-33(25-26-37-27-31-21-17-15-18-22-31)30(8)34(39-42(12-4,13-5)14-6)29(7)28-40(35,36)32-23-19-16-20-24-32/h15-24,29-30,33-34H,9-14,25-28H2,1-8H3/t29-,30+,33-,34-/m0/s1.
What are the key properties of [(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane?
[(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane has a molecular weight of 635.07 g/mol, XLogP of 9.12, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-7-(benzenesulfonyl)-4,6-dimethyl-1-phenylmethoxy-5-triethylsilyloxyheptan-3-yl]oxy-triethylsilane is sourced from PubChem (CID 11017650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).