ethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate

C22H40O10SSi — CID 101272556

IUPACethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCCOC(=O)C1OS(=O)OC1[C@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H40O10SSi/c1-11-25-19(23)18-17(30-33(24)31-18)16-15(28-22(7,8)29-16)14(13-12-26-21(5,6)27-13)32-34(9,10)20(2,3)4/h13-18H,11-12H2,1-10H3/t13-,14-,15+,16+,17?,18?,33?/m1/s1
InChIKeyWOOBHSRGHUXBOS-DNKYVCOSSA-N
MW524.71 g/mol
LogP2.97
Rot. Bonds7

About ethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate

ethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate (PubChem CID 101272556) has the molecular formula C22H40O10SSi and a molecular weight of 524.71 g/mol. Its IUPAC name is ethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate
PubChem CID101272556
Molecular FormulaC22H40O10SSi
Molecular Weight524.71 g/mol
Exact Mass524.21
IUPAC Nameethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCCOC(=O)C1OS(=O)OC1[C@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H40O10SSi/c1-11-25-19(23)18-17(30-33(24)31-18)16-15(28-22(7,8)29-16)14(13-12-26-21(5,6)27-13)32-34(9,10)20(2,3)4/h13-18H,11-12H2,1-10H3/t13-,14-,15+,16+,17?,18?,33?/m1/s1
InChIKeyWOOBHSRGHUXBOS-DNKYVCOSSA-N
XLogP2.97
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(4R,5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 15596056
methyl (4R,5S)-5-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-triethylsilyloxypropan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11539292
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832224
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 134832225
2,2:5,6-Di-O-isopropylidene-2-C-hydroxymethyl-D-glucono-1,4-lactone
CID 139067157
[(1R)-1-[(4S,5S)-5-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
CID 10973776
[(1R)-1-[(4S,5R)-5-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
CID 102330682
[(1R)-1-[(4S,5R)-5-[(2R,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] trifluoromethanesulfonate
CID 102330683
(3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 68915260
(3aS,4R,7R,8R,8aS)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-6-one
CID 158362036
methyl 2-[(6S)-6-[3-[(1R,2S)-3-oxo-1-sulfanyloxy-2-triethylsilyloxypropyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxan-2-yl]acetate
CID 173805815
(3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(R)-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]oxolan-2-one
CID 10348936

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
The IUPAC name of ethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate (CID 101272556) is ethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
The canonical SMILES for ethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate is CCOC(=O)C1OS(=O)OC1[C@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
The InChIKey is WOOBHSRGHUXBOS-DNKYVCOSSA-N. The full InChI is InChI=1S/C22H40O10SSi/c1-11-25-19(23)18-17(30-33(24)31-18)16-15(28-22(7,8)29-16)14(13-12-26-21(5,6)27-13)32-34(9,10)20(2,3)4/h13-18H,11-12H2,1-10H3/t13-,14-,15+,16+,17?,18?,33?/m1/s1.
What are the key properties of ethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
ethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate has a molecular weight of 524.71 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4S,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-1,3,2-dioxathiolane-4-carboxylate is sourced from PubChem (CID 101272556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).