[(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate

C39H62O9Si — CID 11320021

IUPAC[(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H](C[C@@H](OC(=O)C(C)(C)C)[C@@H](C)OCOCc3ccccc3)OC(C)(C)O2)cc1
InChIInChI=1S/C39H62O9Si/c1-28(44-27-42-24-29-16-14-13-15-17-29)33(46-36(40)37(2,3)4)22-32-23-34(48-39(8,9)47-32)35(26-45-49(11,12)38(5,6)7)43-25-30-18-20-31(41-10)21-19-30/h13-21,28,32-35H,22-27H2,1-12H3/t28-,32-,33-,34-,35-/m1/s1
InChIKeyXVIFYODBFOKJPR-TZSSOXBPSA-N
MW703.00 g/mol
LogP8.44
Rot. Bonds17

About [(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate

[(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate (PubChem CID 11320021) has the molecular formula C39H62O9Si and a molecular weight of 703.00 g/mol. Its IUPAC name is [(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate
PubChem CID11320021
Molecular FormulaC39H62O9Si
Molecular Weight703.00 g/mol
Exact Mass702.42
IUPAC Name[(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(CO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H](C[C@@H](OC(=O)C(C)(C)C)[C@@H](C)OCOCc3ccccc3)OC(C)(C)O2)cc1
InChIInChI=1S/C39H62O9Si/c1-28(44-27-42-24-29-16-14-13-15-17-29)33(46-36(40)37(2,3)4)22-32-23-34(48-39(8,9)47-32)35(26-45-49(11,12)38(5,6)7)43-25-30-18-20-31(41-10)21-19-30/h13-21,28,32-35H,22-27H2,1-12H3/t28-,32-,33-,34-,35-/m1/s1
InChIKeyXVIFYODBFOKJPR-TZSSOXBPSA-N
XLogP8.44
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.00
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

methyl (2E)-2-[(2S,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-6-[(2R,3S)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-methyloxan-4-ylidene]acetate
CID 146029024
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-4-ylidene]acetate
CID 135067266
(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal
CID 139249779
(E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one
CID 118281040
(Z,2S,8S,9R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]-8-methoxy-9-[(4-methoxyphenyl)methoxy]dec-3-en-5-one
CID 102082591
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate
CID 156755731
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
(E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid
CID 87214112
tert-butyl-[(2R)-2-[(1S,3S)-2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl]-2-phenylmethoxyethoxy]-dimethylsilane
CID 71527283
(2R)-2-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]oxirane
CID 140633194
methyl (4S,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 14559197
[(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate
CID 10746096

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate (CID 11320021) is [(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate is COc1ccc(CO[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H](C[C@@H](OC(=O)C(C)(C)C)[C@@H](C)OCOCc3ccccc3)OC(C)(C)O2)cc1.
What is the InChIKey of [(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is XVIFYODBFOKJPR-TZSSOXBPSA-N. The full InChI is InChI=1S/C39H62O9Si/c1-28(44-27-42-24-29-16-14-13-15-17-29)33(46-36(40)37(2,3)4)22-32-23-34(48-39(8,9)47-32)35(26-45-49(11,12)38(5,6)7)43-25-30-18-20-31(41-10)21-19-30/h13-21,28,32-35H,22-27H2,1-12H3/t28-,32-,33-,34-,35-/m1/s1.
What are the key properties of [(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate?
[(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 703.00 g/mol, XLogP of 8.44, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11320021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).