methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate

C28H50O7Si2 — CID 10940654

IUPACmethyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate
SMILESCOC(=O)[C@@](O)(c1ccccc1)[C@H]1O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O7Si2/c1-19-21(34-36(10,11)26(2,3)4)22(31-8)23(35-37(12,13)27(5,6)7)24(33-19)28(30,25(29)32-9)20-17-15-14-16-18-20/h14-19,21-24,30H,1-13H3/t19-,21-,22-,23+,24+,28-/m1/s1
InChIKeyYZWJVCCCSKEAGB-FXBPIYTNSA-N
MW554.87 g/mol
LogP5.63
Rot. Bonds8

About methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate

methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate (PubChem CID 10940654) has the molecular formula C28H50O7Si2 and a molecular weight of 554.87 g/mol. Its IUPAC name is methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate
PubChem CID10940654
Molecular FormulaC28H50O7Si2
Molecular Weight554.87 g/mol
Exact Mass554.31
IUPAC Namemethyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate
SMILESCOC(=O)[C@@](O)(c1ccccc1)[C@H]1O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O7Si2/c1-19-21(34-36(10,11)26(2,3)4)22(31-8)23(35-37(12,13)27(5,6)7)24(33-19)28(30,25(29)32-9)20-17-15-14-16-18-20/h14-19,21-24,30H,1-13H3/t19-,21-,22-,23+,24+,28-/m1/s1
InChIKeyYZWJVCCCSKEAGB-FXBPIYTNSA-N
XLogP5.63
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.87
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate with MolForge

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Launch Full Analysis

Related Compounds

Dihydroxyphenyl-valerolactone
CID 129858541
(3S,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888857
(3R,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888889
(3R,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888890
(3S,5S)-5-((tert-butyldimethylsilyl)oxy)-3-(((S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy)hexanoate
CID 164888891
(2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetaldehyde
CID 11060433
methyl 2-[(4R,6S)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]acetate
CID 134837499
methyl 2-[(4R,5R,6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 134837500
(3S,3aR,4R,6aR,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-3,9-dimethyl-6-methylidene-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 134962459
(3S,3aR,4R,6S,6aS,8R,9bS)-8-[tert-butyl(dimethyl)silyl]oxy-3a,6-dihydroxy-3,6,9-trimethyl-4-phenylmethoxy-3-trimethylsilyloxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 139125389
methyl 3-[(2R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-phenylmethoxyethylidene)oxan-2-yl]-3-hydroxypropanoate
CID 44347070
Ethyl 5-[(tert-butyldiphenylsilyl)oxy]-2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate
CID 86715222

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate (CID 10940654) is methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate is COC(=O)[C@@](O)(c1ccccc1)[C@H]1O[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate?
The InChIKey is YZWJVCCCSKEAGB-FXBPIYTNSA-N. The full InChI is InChI=1S/C28H50O7Si2/c1-19-21(34-36(10,11)26(2,3)4)22(31-8)23(35-37(12,13)27(5,6)7)24(33-19)28(30,25(29)32-9)20-17-15-14-16-18-20/h14-19,21-24,30H,1-13H3/t19-,21-,22-,23+,24+,28-/m1/s1.
What are the key properties of methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate?
methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate has a molecular weight of 554.87 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2S,3S,4R,5R,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-6-methyloxan-2-yl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 10940654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).