(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

C29H60O8Si3 — CID 10348936

IUPAC(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
SMILESCC1(C)O[C@@H]([C@@H](O)[C@@H]2OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C29H60O8Si3/c1-26(2,3)38(12,13)32-18-19-21(35-29(10,11)34-19)20(30)22-23(36-39(14,15)27(4,5)6)24(25(31)33-22)37-40(16,17)28(7,8)9/h19-24,30H,18H2,1-17H3/t19-,20+,21+,22-,23-,24+/m0/s1
InChIKeyNLUFQIBBILFOMW-KAGYXSEVSA-N
MW621.05 g/mol
LogP6.60
Rot. Bonds9

About (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

(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 (PubChem CID 10348936) has the molecular formula C29H60O8Si3 and a molecular weight of 621.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10348936
Molecular FormulaC29H60O8Si3
Molecular Weight621.05 g/mol
Exact Mass620.36
IUPAC Name(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
SMILESCC1(C)O[C@@H]([C@@H](O)[C@@H]2OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C29H60O8Si3/c1-26(2,3)38(12,13)32-18-19-21(35-29(10,11)34-19)20(30)22-23(36-39(14,15)27(4,5)6)24(25(31)33-22)37-40(16,17)28(7,8)9/h19-24,30H,18H2,1-17H3/t19-,20+,21+,22-,23-,24+/m0/s1
InChIKeyNLUFQIBBILFOMW-KAGYXSEVSA-N
XLogP6.60
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.05
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(3aS,6R,6aS)-6-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 14106432
(6R)-6-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 173787690
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,3S)-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropanoate
CID 23629194
ethyl (2S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxyoctanoate
CID 23642893
Sodium (S)-4-((3aR,5R,6S,6aR)-2,2-dimethyl-6-(((2-(trimethylsilyl)ethoxy)carbonyl)oxy)tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-4-hydroxy-2-oxobutanoate
CID 44511277
Sodium (S)-4-((4R,5R)-5-((R)-acetoxy((R)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2-oxobutanoate
CID 44511278
(4S,5S)-5-[[2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dioxolan-2-yl]methyl]-4-hydroxyoxolan-2-one
CID 46180492
methyl (2R,3S,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-3-propan-2-yloxy-5-triethylsilyloxypentanoate
CID 134971266

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@H]([C@@H](O)[C@@H]2OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (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?
The InChIKey is NLUFQIBBILFOMW-KAGYXSEVSA-N. The full InChI is InChI=1S/C29H60O8Si3/c1-26(2,3)38(12,13)32-18-19-21(35-29(10,11)34-19)20(30)22-23(36-39(14,15)27(4,5)6)24(25(31)33-22)37-40(16,17)28(7,8)9/h19-24,30H,18H2,1-17H3/t19-,20+,21+,22-,23-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 621.05 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10348936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).