diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate

C24H50O10Si2 — CID 14737948

IUPACdiethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate
SMILESCCOC(=O)[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C(=O)OCC
InChIInChI=1S/C24H50O10Si2/c1-13-31-21(29)17(27)15(25)19(33-35(9,10)23(3,4)5)20(34-36(11,12)24(6,7)8)16(26)18(28)22(30)32-14-2/h15-20,25-28H,13-14H2,1-12H3/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyOOKSRMFSEKOEPF-RABCQHRBSA-N
MW554.83 g/mol
LogP2.34
Rot. Bonds13

About diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate

diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate (PubChem CID 14737948) has the molecular formula C24H50O10Si2 and a molecular weight of 554.83 g/mol. Its IUPAC name is diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate.

Molecular Properties

Compound Namediethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate
PubChem CID14737948
Molecular FormulaC24H50O10Si2
Molecular Weight554.83 g/mol
Exact Mass554.29
IUPAC Namediethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate
SMILESCCOC(=O)[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C(=O)OCC
InChIInChI=1S/C24H50O10Si2/c1-13-31-21(29)17(27)15(25)19(33-35(9,10)23(3,4)5)20(34-36(11,12)24(6,7)8)16(26)18(28)22(30)32-14-2/h15-20,25-28H,13-14H2,1-12H3/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyOOKSRMFSEKOEPF-RABCQHRBSA-N
XLogP2.34
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.83
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]propanoate
CID 134990997
Ethyl octonate
CID 53765873
(5S, 6R) Methyl 5,6-di(tert-butyldimethylsiloxy)-7-hydroxyheptanoate
CID 86598272
(4R,5S)-2,3,4,5-tetrahydroxy-6-tridecanoyloxyhexanoic acid
CID 449105
8-O-tert-butyl 1-O-propan-2-yl (2S,3S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-hydroxy-4-oxooctanedioate
CID 10886253
methyl 2-[(2S,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-formyloxan-2-yl]acetate
CID 11316799
tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate
CID 11404167
Ethyl (2R,3S)-2-Hydroxy-3-(triisopropylsiloxy)decanoate
CID 11825278
methyl (2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolane-2-carboxylate
CID 14483580
(3R,4S,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]oxolan-2-one
CID 15318716
ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 23631762
ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyoctanoate
CID 23642893

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate?
The IUPAC name of diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate (CID 14737948) is diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate.
What is the SMILES notation for diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate?
The canonical SMILES for diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate is CCOC(=O)[C@@H](O)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)C(=O)OCC.
What is the InChIKey of diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate?
The InChIKey is OOKSRMFSEKOEPF-RABCQHRBSA-N. The full InChI is InChI=1S/C24H50O10Si2/c1-13-31-21(29)17(27)15(25)19(33-35(9,10)23(3,4)5)20(34-36(11,12)24(6,7)8)16(26)18(28)22(30)32-14-2/h15-20,25-28H,13-14H2,1-12H3/t15-,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate?
diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate has a molecular weight of 554.83 g/mol, XLogP of 2.34, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate is sourced from PubChem (CID 14737948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).