[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate

C29H52O10Si2 — CID 11262053

IUPAC[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate
SMILESC#C[C@@H](CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C29H52O10Si2/c1-15-22(35-19(2)30)16-17-33-27-26(37-21(4)32)25(39-41(13,14)29(8,9)10)24(36-20(3)31)23(38-27)18-34-40(11,12)28(5,6)7/h1,22-27H,16-18H2,2-14H3/t22-,23+,24+,25-,26+,27+/m0/s1
InChIKeyRZFASLNPLSTNDM-KPBLZALBSA-N
MW616.90 g/mol
LogP4.96
Rot. Bonds12

About [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate (PubChem CID 11262053) has the molecular formula C29H52O10Si2 and a molecular weight of 616.90 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate
PubChem CID11262053
Molecular FormulaC29H52O10Si2
Molecular Weight616.90 g/mol
Exact Mass616.31
IUPAC Name[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate
SMILESC#C[C@@H](CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C29H52O10Si2/c1-15-22(35-19(2)30)16-17-33-27-26(37-21(4)32)25(39-41(13,14)29(8,9)10)24(36-20(3)31)23(38-27)18-34-40(11,12)28(5,6)7/h1,22-27H,16-18H2,2-14H3/t22-,23+,24+,25-,26+,27+/m0/s1
InChIKeyRZFASLNPLSTNDM-KPBLZALBSA-N
XLogP4.96
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.90
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-5,6-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorooxan-3-yl] acetate
CID 174043883
[(2R,3R,4S,5S)-4,6-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-3-yl] acetate
CID 174043885
[(3S,4R,5R,6R)-2,3-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-fluorooxan-4-yl] acetate
CID 174043911
Nrjiiukuaqbwbu-uuajxviysa-
CID 11281574
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-trimethylsilyloxyoxan-2-yl]methyl acetate
CID 12897497
6-[2-(tert-Butyldimethylsilanyloxy)ethyl]-5-(2-methoxyethoxymethoxy)tetrahydropyran-2-yl acetate
CID 46894693
6-O-tert-Butyldimethylsilyl-2,3,4-tri-O-acetyl-alpha-D-glucopyranosyl-(1A(R)1)-2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranoside
CID 49873674
6-O-tert-Butyldimethylsilyl-2,3,4-tri-O-acetyl-alpha-D-glucopyranosyl-(1A(R)1)-6-O-tert-butyldimethylsilyl-2,3,4-tri-O-acetyl-alpha-D-glucopyranoside
CID 49873702
Methyl 2,3,4,-tri-O-acetyl-6-O-trimethylsilyl-alpha-D-glucopyranoside
CID 77668476
tert-butyl-[(2S,3S,4R,6S)-6-methoxy-2-methyl-4-trimethylsilyloxyoxan-3-yl]oxy-dimethylsilane
CID 90908938
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[dodecyl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate
CID 91408137
[(3R,4S,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2-methyloxan-3-yl] propanoate
CID 134867142

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate (CID 11262053) is [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate is C#C[C@@H](CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate?
The InChIKey is RZFASLNPLSTNDM-KPBLZALBSA-N. The full InChI is InChI=1S/C29H52O10Si2/c1-15-22(35-19(2)30)16-17-33-27-26(37-21(4)32)25(39-41(13,14)29(8,9)10)24(36-20(3)31)23(38-27)18-34-40(11,12)28(5,6)7/h1,22-27H,16-18H2,2-14H3/t22-,23+,24+,25-,26+,27+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate has a molecular weight of 616.90 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(3R)-3-acetyloxypent-4-ynoxy]-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 11262053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).