tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate

C32H38O7 — CID 102356522

IUPACtert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1O[C@@H](CO)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H38O7/c1-32(2,3)39-31(34)30-29(37-22-25-17-11-6-12-18-25)28(36-21-24-15-9-5-10-16-24)27(26(19-33)38-30)35-20-23-13-7-4-8-14-23/h4-18,26-30,33H,19-22H2,1-3H3/t26-,27-,28+,29-,30-/m0/s1
InChIKeyJDFYKGRABQFATG-KTBGKDHWSA-N
MW534.65 g/mol
LogP4.84
Rot. Bonds11

About tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate

tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate (PubChem CID 102356522) has the molecular formula C32H38O7 and a molecular weight of 534.65 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
PubChem CID102356522
Molecular FormulaC32H38O7
Molecular Weight534.65 g/mol
Exact Mass534.26
IUPAC Nametert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1O[C@@H](CO)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H38O7/c1-32(2,3)39-31(34)30-29(37-22-25-17-11-6-12-18-25)28(36-21-24-15-9-5-10-16-24)27(26(19-33)38-30)35-20-23-13-7-4-8-14-23/h4-18,26-30,33H,19-22H2,1-3H3/t26-,27-,28+,29-,30-/m0/s1
InChIKeyJDFYKGRABQFATG-KTBGKDHWSA-N
XLogP4.84
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 102356534
tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
CID 102331957
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[(2R,3R,4S,5R)-5-(bromomethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 13009797
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
[(2R,3S,4S,5R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11576051
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 102009425
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
ethyl 2,2-difluoro-2-[(2R,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 101138797

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate (CID 102356522) is tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate is CC(C)(C)OC(=O)[C@H]1O[C@@H](CO)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is JDFYKGRABQFATG-KTBGKDHWSA-N. The full InChI is InChI=1S/C32H38O7/c1-32(2,3)39-31(34)30-29(37-22-25-17-11-6-12-18-25)28(36-21-24-15-9-5-10-16-24)27(26(19-33)38-30)35-20-23-13-7-4-8-14-23/h4-18,26-30,33H,19-22H2,1-3H3/t26-,27-,28+,29-,30-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 534.65 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 102356522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).