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

C27H54O8Si2 — CID 11753348

IUPAC1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate
SMILESCOC(=O)C[C@H](C)[C@H](C)C(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)O[C@@H]1C
InChIInChI=1S/C27H54O8Si2/c1-17(16-20(28)30-10)18(2)24(29)33-21-19(3)32-25(31-11)23(35-37(14,15)27(7,8)9)22(21)34-36(12,13)26(4,5)6/h17-19,21-23,25H,16H2,1-15H3/t17-,18-,19+,21+,22-,23+,25-/m0/s1
InChIKeyBDNCGBMRGCNTPL-YSSLXATGSA-N
MW562.89 g/mol
LogP5.91
Rot. Bonds10

About 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate

1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate (PubChem CID 11753348) has the molecular formula C27H54O8Si2 and a molecular weight of 562.89 g/mol. Its IUPAC name is 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate
PubChem CID11753348
Molecular FormulaC27H54O8Si2
Molecular Weight562.89 g/mol
Exact Mass562.34
IUPAC Name1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate
SMILESCOC(=O)C[C@H](C)[C@H](C)C(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)O[C@@H]1C
InChIInChI=1S/C27H54O8Si2/c1-17(16-20(28)30-10)18(2)24(29)33-21-19(3)32-25(31-11)23(35-37(14,15)27(7,8)9)22(21)34-36(12,13)26(4,5)6/h17-19,21-23,25H,16H2,1-15H3/t17-,18-,19+,21+,22-,23+,25-/m0/s1
InChIKeyBDNCGBMRGCNTPL-YSSLXATGSA-N
XLogP5.91
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.89
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate with MolForge

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Related Compounds

2-Propylpentanoic acid, 2,3,4,6-tetra(trimethylsilyl)-1-glucopyranoside
CID 523708
methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1,3-dioxan-2-yl)hexanoate
CID 24814757
[(3R,4S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] propanoate
CID 134867142
[(2S,3R,6R)-6-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(tributylsilyloxymethyl)oxan-3-yl]methyl 2,2-dimethylpropanoate
CID 134884325
[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3,4,4-trimethylpentanoate
CID 135000137
[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3-methylpentanoate
CID 135000268
[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3R)-3,4,4-trimethylpentanoate
CID 135005975
[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] (3S)-3-methylpentanoate
CID 135006097
methyl (3R,4R)-6-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-trimethylsilyl-1,3-dioxan-1-ium-2-yl)hexanoate
CID 135009711
Methyl 4-methyl-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate
CID 539472
Pentanoic acid, 4-methyl-5-[(2,3,4,6-tetra-O-acetyl-D-glucopyranosyl)oxy]-, methyl ester
CID 22213038
(2R,4R,5S)-4-t-butyldimethylsiloxymethyl-5-ethoxycarbonylmethyl-2-methyl-1,3-dioxane
CID 14621461

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate?
The IUPAC name of 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate (CID 11753348) is 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate.
What is the SMILES notation for 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate?
The canonical SMILES for 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate is COC(=O)C[C@H](C)[C@H](C)C(=O)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)O[C@@H]1C.
What is the InChIKey of 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate?
The InChIKey is BDNCGBMRGCNTPL-YSSLXATGSA-N. The full InChI is InChI=1S/C27H54O8Si2/c1-17(16-20(28)30-10)18(2)24(29)33-21-19(3)32-25(31-11)23(35-37(14,15)27(7,8)9)22(21)34-36(12,13)26(4,5)6/h17-19,21-23,25H,16H2,1-15H3/t17-,18-,19+,21+,22-,23+,25-/m0/s1.
What are the key properties of 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate?
1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate has a molecular weight of 562.89 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2R,3R,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] 5-O-methyl (2S,3S)-2,3-dimethylpentanedioate is sourced from PubChem (CID 11753348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).