(2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one

C49H74O6Si2 — CID 56593573

IUPAC(2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one
SMILESC=CCOCc1c(OCc2ccccc2)cccc1C(=O)[C@H](CCCCCCC)[C@H](O[Si](CC)(CC)CC)c1c(CO[Si](C)(C)C(C)(C)C)cccc1OCC=C
InChIInChI=1S/C49H74O6Si2/c1-12-18-19-20-24-30-42(47(50)41-31-26-32-44(43(41)38-51-34-13-2)53-36-39-27-22-21-23-28-39)48(55-57(15-4,16-5)17-6)46-40(29-25-33-45(46)52-35-14-3)37-54-56(10,11)49(7,8)9/h13-14,21-23,25-29,31-33,42,48H,2-3,12,15-20,24,30,34-38H2,1,4-11H3/t42-,48-/m0/s1
InChIKeyBPGWYYRLCASTCR-OKAUKWFNSA-N
MW815.30 g/mol
LogP13.98
Rot. Bonds28

About (2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one

(2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one (PubChem CID 56593573) has the molecular formula C49H74O6Si2 and a molecular weight of 815.30 g/mol. Its IUPAC name is (2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one.

Molecular Properties

Compound Name(2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one
PubChem CID56593573
Molecular FormulaC49H74O6Si2
Molecular Weight815.30 g/mol
Exact Mass814.50
IUPAC Name(2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one
SMILESC=CCOCc1c(OCc2ccccc2)cccc1C(=O)[C@H](CCCCCCC)[C@H](O[Si](CC)(CC)CC)c1c(CO[Si](C)(C)C(C)(C)C)cccc1OCC=C
InChIInChI=1S/C49H74O6Si2/c1-12-18-19-20-24-30-42(47(50)41-31-26-32-44(43(41)38-51-34-13-2)53-36-39-27-22-21-23-28-39)48(55-57(15-4,16-5)17-6)46-40(29-25-33-45(46)52-35-14-3)37-54-56(10,11)49(7,8)9/h13-14,21-23,25-29,31-33,42,48H,2-3,12,15-20,24,30,34-38H2,1,4-11H3/t42-,48-/m0/s1
InChIKeyBPGWYYRLCASTCR-OKAUKWFNSA-N
XLogP13.98
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.30
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one?
The IUPAC name of (2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one (CID 56593573) is (2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one.
What is the SMILES notation for (2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one?
The canonical SMILES for (2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one is C=CCOCc1c(OCc2ccccc2)cccc1C(=O)[C@H](CCCCCCC)[C@H](O[Si](CC)(CC)CC)c1c(CO[Si](C)(C)C(C)(C)C)cccc1OCC=C.
What is the InChIKey of (2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one?
The InChIKey is BPGWYYRLCASTCR-OKAUKWFNSA-N. The full InChI is InChI=1S/C49H74O6Si2/c1-12-18-19-20-24-30-42(47(50)41-31-26-32-44(43(41)38-51-34-13-2)53-36-39-27-22-21-23-28-39)48(55-57(15-4,16-5)17-6)46-40(29-25-33-45(46)52-35-14-3)37-54-56(10,11)49(7,8)9/h13-14,21-23,25-29,31-33,42,48H,2-3,12,15-20,24,30,34-38H2,1,4-11H3/t42-,48-/m0/s1.
What are the key properties of (2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one?
(2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one has a molecular weight of 815.30 g/mol, XLogP of 13.98, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-prop-2-enoxyphenyl]-triethylsilyloxymethyl]-1-[3-phenylmethoxy-2-(prop-2-enoxymethyl)phenyl]nonan-1-one is sourced from PubChem (CID 56593573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).