tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate

C40H44O8 — CID 101168393

IUPACtert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1O[C@@]12O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C40H44O8/c1-39(2,3)48-38(41)37-40(47-37)36(45-27-32-22-14-7-15-23-32)35(44-26-31-20-12-6-13-21-31)34(43-25-30-18-10-5-11-19-30)33(46-40)28-42-24-29-16-8-4-9-17-29/h4-23,33-37H,24-28H2,1-3H3/t33-,34-,35+,36+,37+,40-/m1/s1
InChIKeyASOQLTHQVYQIFX-NSHDAZKSSA-N
MW652.78 g/mol
LogP6.80
Rot. Bonds14

About tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate

tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate (PubChem CID 101168393) has the molecular formula C40H44O8 and a molecular weight of 652.78 g/mol. Its IUPAC name is tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate
PubChem CID101168393
Molecular FormulaC40H44O8
Molecular Weight652.78 g/mol
Exact Mass652.30
IUPAC Nametert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1O[C@@]12O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C40H44O8/c1-39(2,3)48-38(41)37-40(47-37)36(45-27-32-22-14-7-15-23-32)35(44-26-31-20-12-6-13-21-31)34(43-25-30-18-10-5-11-19-30)33(46-40)28-42-24-29-16-8-4-9-17-29/h4-23,33-37H,24-28H2,1-3H3/t33-,34-,35+,36+,37+,40-/m1/s1
InChIKeyASOQLTHQVYQIFX-NSHDAZKSSA-N
XLogP6.80
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate
CID 122218947
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 25111747
tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 102356534
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
CID 102331957
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate
CID 23656418
tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 102356522
(2S,3S,4R,5S,6R,8S)-8,9,9-trimethyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane
CID 122383294
[(2S,3R,4S,5R,6R)-2-ethoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 15756018

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate (CID 101168393) is tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1O[C@@]12O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate?
The InChIKey is ASOQLTHQVYQIFX-NSHDAZKSSA-N. The full InChI is InChI=1S/C40H44O8/c1-39(2,3)48-38(41)37-40(47-37)36(45-27-32-22-14-7-15-23-32)35(44-26-31-20-12-6-13-21-31)34(43-25-30-18-10-5-11-19-30)33(46-40)28-42-24-29-16-8-4-9-17-29/h4-23,33-37H,24-28H2,1-3H3/t33-,34-,35+,36+,37+,40-/m1/s1.
What are the key properties of tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate?
tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate has a molecular weight of 652.78 g/mol, XLogP of 6.80, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 101168393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).