tert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate

C33H40O7 — CID 67605355

IUPACtert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
SMILESC[C@@H]1O[C@](O)(CC(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H40O7/c1-24-29(36-21-25-14-8-5-9-15-25)30(37-22-26-16-10-6-11-17-26)31(38-23-27-18-12-7-13-19-27)33(35,39-24)20-28(34)40-32(2,3)4/h5-19,24,29-31,35H,20-23H2,1-4H3/t24-,29+,30+,31-,33+/m0/s1
InChIKeyFRTLHVQZOBMBGD-SUOPFMPTSA-N
MW548.68 g/mol
LogP5.58
Rot. Bonds11

About tert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate

tert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate (PubChem CID 67605355) has the molecular formula C33H40O7 and a molecular weight of 548.68 g/mol. Its IUPAC name is tert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
PubChem CID67605355
Molecular FormulaC33H40O7
Molecular Weight548.68 g/mol
Exact Mass548.28
IUPAC Nametert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
SMILESC[C@@H]1O[C@](O)(CC(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H40O7/c1-24-29(36-21-25-14-8-5-9-15-25)30(37-22-26-16-10-6-11-17-26)31(38-23-27-18-12-7-13-19-27)33(35,39-24)20-28(34)40-32(2,3)4/h5-19,24,29-31,35H,20-23H2,1-4H3/t24-,29+,30+,31-,33+/m0/s1
InChIKeyFRTLHVQZOBMBGD-SUOPFMPTSA-N
XLogP5.58
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate (CID 67605355) is tert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate is C[C@@H]1O[C@](O)(CC(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
The InChIKey is FRTLHVQZOBMBGD-SUOPFMPTSA-N. The full InChI is InChI=1S/C33H40O7/c1-24-29(36-21-25-14-8-5-9-15-25)30(37-22-26-16-10-6-11-17-26)31(38-23-27-18-12-7-13-19-27)33(35,39-24)20-28(34)40-32(2,3)4/h5-19,24,29-31,35H,20-23H2,1-4H3/t24-,29+,30+,31-,33+/m0/s1.
What are the key properties of tert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
tert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate has a molecular weight of 548.68 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,3S,4R,5R,6S)-2-hydroxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate is sourced from PubChem (CID 67605355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).