methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C28H54O9Si2 — CID 10371206

IUPACmethyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCOC(=O)[C@@H]([C@@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C28H54O9Si2/c1-25(2,3)38(12,13)36-19(17-16-31-27(7,8)33-17)18(23(29)30-11)20-21-22(35-28(9,10)34-21)24(32-20)37-39(14,15)26(4,5)6/h17-22,24H,16H2,1-15H3/t17-,18-,19-,20+,21+,22+,24-/m1/s1
InChIKeyDDPFKWCDEQMTQR-QEALUDIOSA-N
MW590.90 g/mol
LogP5.58
Rot. Bonds8

About methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 10371206) has the molecular formula C28H54O9Si2 and a molecular weight of 590.90 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID10371206
Molecular FormulaC28H54O9Si2
Molecular Weight590.90 g/mol
Exact Mass590.33
IUPAC Namemethyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCOC(=O)[C@@H]([C@@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C28H54O9Si2/c1-25(2,3)38(12,13)36-19(17-16-31-27(7,8)33-17)18(23(29)30-11)20-21-22(35-28(9,10)34-21)24(32-20)37-39(14,15)26(4,5)6/h17-22,24H,16H2,1-15H3/t17-,18-,19-,20+,21+,22+,24-/m1/s1
InChIKeyDDPFKWCDEQMTQR-QEALUDIOSA-N
XLogP5.58
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.90
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate with MolForge

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Related Compounds

[(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate
CID 170516649
methyl (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate
CID 170516656
methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoate
CID 173972263
[(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethoxy-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoate
CID 173972276
(2R,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 10008354
(2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 10053899
methyl (2S,3R,4S)-2-[(1R)-2-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxyethyl]-3-hydroxy-4-(methoxymethoxy)-4-[(2S)-oxiran-2-yl]butanoate
CID 10098690
methyl (2S,3R,4S,5R)-2-[(1R)-2-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-triethylsilyloxyethyl]-5-chloro-4-(methoxymethoxy)-3,6-bis(triethylsilyloxy)hexanoate
CID 10328429
(2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 10370928
(1S,2R,6R,8R)-11,11,13,13-tetra(propan-2-yl)-5,7,10,12,14-pentaoxa-11,13-disilatricyclo[6.6.0.02,6]tetradecan-4-one
CID 10835745
(3aR,5S,6R,6aR)-6-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carbaldehyde
CID 10884992
(1R,2R,3R,7R,8S,9S)-2,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5-dimethyl-4,6,10-trioxatricyclo[7.2.1.03,7]dodecan-11-one
CID 10983580

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 10371206) is methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is COC(=O)[C@@H]([C@@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is DDPFKWCDEQMTQR-QEALUDIOSA-N. The full InChI is InChI=1S/C28H54O9Si2/c1-25(2,3)38(12,13)36-19(17-16-31-27(7,8)33-17)18(23(29)30-11)20-21-22(35-28(9,10)34-21)24(32-20)37-39(14,15)26(4,5)6/h17-22,24H,16H2,1-15H3/t17-,18-,19-,20+,21+,22+,24-/m1/s1.
What are the key properties of methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 590.90 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 10371206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).