8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate

C27H56O8Si2 — CID 11146157

IUPAC8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate
SMILESCC(C)OC(=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[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H56O8Si2/c1-18(2)32-24(31)23(35-37(14,15)27(9,10)11)22(34-36(12,13)26(6,7)8)20(29)16-19(28)17-21(30)33-25(3,4)5/h18-20,22-23,28-29H,16-17H2,1-15H3/t19-,20+,22-,23+/m1/s1
InChIKeyIIOYOERRYAWFDG-SKWRMQMOSA-N
MW564.91 g/mol
LogP5.56
Rot. Bonds12

About 8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate

8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate (PubChem CID 11146157) has the molecular formula C27H56O8Si2 and a molecular weight of 564.91 g/mol. Its IUPAC name is 8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate.

Molecular Properties

Compound Name8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate
PubChem CID11146157
Molecular FormulaC27H56O8Si2
Molecular Weight564.91 g/mol
Exact Mass564.35
IUPAC Name8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate
SMILESCC(C)OC(=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[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C27H56O8Si2/c1-18(2)32-24(31)23(35-37(14,15)27(9,10)11)22(34-36(12,13)26(6,7)8)20(29)16-19(28)17-21(30)33-25(3,4)5/h18-20,22-23,28-29H,16-17H2,1-15H3/t19-,20+,22-,23+/m1/s1
InChIKeyIIOYOERRYAWFDG-SKWRMQMOSA-N
XLogP5.56
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.91
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
(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 (2S,3R,4S)-2-(3-((tert-butyldimethylsilyl)oxy)propyl)-2,3-dihydroxy-4-methylhexanoate
CID 10893444
tert-butyl (2S,3R,4R,5S,6S,7R)-2,3,4,5,6,7,8-heptahydroxyoctanoate
CID 11404167
tert-butyl (3R,5S)-3,5-dihydroxy-6-tri(propan-2-yl)silyloxyhexanoate
CID 11485711
methyl (2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolane-2-carboxylate
CID 14483580
diethyl (2S,3S,4S,5S,6S,7S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,6,7-tetrahydroxyoctanedioate
CID 14737948
(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
ethyl (2R,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyhexanoate
CID 24823367

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate?
The IUPAC name of 8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate (CID 11146157) is 8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate.
What is the SMILES notation for 8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate?
The canonical SMILES for 8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate is CC(C)OC(=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[C@@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate?
The InChIKey is IIOYOERRYAWFDG-SKWRMQMOSA-N. The full InChI is InChI=1S/C27H56O8Si2/c1-18(2)32-24(31)23(35-37(14,15)27(9,10)11)22(34-36(12,13)26(6,7)8)20(29)16-19(28)17-21(30)33-25(3,4)5/h18-20,22-23,28-29H,16-17H2,1-15H3/t19-,20+,22-,23+/m1/s1.
What are the key properties of 8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate?
8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate has a molecular weight of 564.91 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 1-O-propan-2-yl (2S,3R,4S,6R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dihydroxyoctanedioate is sourced from PubChem (CID 11146157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).