[(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate

C31H56O13Si2 — CID 25258188

IUPAC[(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C31H56O13Si2/c1-17(33)38-23-22(16-32)24(43-45(12,13)30(6,7)8)29(44-46(14,15)31(9,10)11)28(42-21(5)37)27(41-20(4)36)26(40-19(3)35)25(23)39-18(2)34/h22-29,32H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+,29+/m1/s1
InChIKeyLMNAKIWODXSVFV-HUPJWCAWSA-N
MW692.95 g/mol
LogP4.05
Rot. Bonds10

About [(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate

[(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate (PubChem CID 25258188) has the molecular formula C31H56O13Si2 and a molecular weight of 692.95 g/mol. Its IUPAC name is [(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate
PubChem CID25258188
Molecular FormulaC31H56O13Si2
Molecular Weight692.95 g/mol
Exact Mass692.33
IUPAC Name[(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C31H56O13Si2/c1-17(33)38-23-22(16-32)24(43-45(12,13)30(6,7)8)29(44-46(14,15)31(9,10)11)28(42-21(5)37)27(41-20(4)36)26(40-19(3)35)25(23)39-18(2)34/h22-29,32H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+,29+/m1/s1
InChIKeyLMNAKIWODXSVFV-HUPJWCAWSA-N
XLogP4.05
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.95
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate with MolForge

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Related Compounds

[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
[(2R,3R,4S,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluorooxan-3-yl] acetate
CID 134937551
[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate
CID 10978542
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622
[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
CID 21335008
[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxolan-2-yl]methanol
CID 45277017
[(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3,4-dihydro-2H-pyran-3-yl] acetate
CID 14054746
[(1S,2R,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-sulfanylcyclopentyl]methanol
CID 10938043
[(2R,3R,4R)-3-acetyloxy-4-[[(2S,3S,4R,5S,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]methyl]-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 101370422
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2-trimethylsilylethoxy)oxan-3-yl] acetate
CID 14887630
[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]methanol
CID 66698189
[(2R,3R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]methanol
CID 44518856

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate?
The IUPAC name of [(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate (CID 25258188) is [(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate.
What is the SMILES notation for [(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate?
The canonical SMILES for [(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate?
The InChIKey is LMNAKIWODXSVFV-HUPJWCAWSA-N. The full InChI is InChI=1S/C31H56O13Si2/c1-17(33)38-23-22(16-32)24(43-45(12,13)30(6,7)8)29(44-46(14,15)31(9,10)11)28(42-21(5)37)27(41-20(4)36)26(40-19(3)35)25(23)39-18(2)34/h22-29,32H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+,29+/m1/s1.
What are the key properties of [(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate?
[(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate has a molecular weight of 692.95 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate is sourced from PubChem (CID 25258188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).