tert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate

C34H42O8 — CID 10962896

IUPACtert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate
SMILESCO[C@H]1O[C@H](COCc2ccc(C)c(C(=O)OC(C)(C)C)c2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H42O8/c1-23-16-17-26(18-27(23)32(36)42-34(2,3)4)19-38-22-28-29(35)30(39-20-24-12-8-6-9-13-24)31(33(37-5)41-28)40-21-25-14-10-7-11-15-25/h6-18,28-31,33,35H,19-22H2,1-5H3/t28-,29-,30+,31-,33+/m1/s1
InChIKeyOBOMIDAXGTWJHW-PAGFLGSUSA-N
MW578.70 g/mol
LogP5.37
Rot. Bonds12

About tert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate

tert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate (PubChem CID 10962896) has the molecular formula C34H42O8 and a molecular weight of 578.70 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate
PubChem CID10962896
Molecular FormulaC34H42O8
Molecular Weight578.70 g/mol
Exact Mass578.29
IUPAC Nametert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate
SMILESCO[C@H]1O[C@H](COCc2ccc(C)c(C(=O)OC(C)(C)C)c2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C34H42O8/c1-23-16-17-26(18-27(23)32(36)42-34(2,3)4)19-38-22-28-29(35)30(39-20-24-12-8-6-9-13-24)31(33(37-5)41-28)40-21-25-14-10-7-11-15-25/h6-18,28-31,33,35H,19-22H2,1-5H3/t28-,29-,30+,31-,33+/m1/s1
InChIKeyOBOMIDAXGTWJHW-PAGFLGSUSA-N
XLogP5.37
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 102271709
(2R,3S,4S,5R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 174503596
(2R,3R,4R,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101487337
(2R,3R,4R,5R)-5-methoxy-4-(methoxymethoxy)-2-(phenylmethoxymethyl)oxolan-3-ol
CID 101366897
(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10863561
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 14374475
(2R,3S,4S,5R,6R)-4,5,6-trimethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 10828905
(2S,3S,4S,5R,6R)-2-methoxy-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 102027655
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10629194
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10259776
(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 67823537
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate?
The IUPAC name of tert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate (CID 10962896) is tert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate is CO[C@H]1O[C@H](COCc2ccc(C)c(C(=O)OC(C)(C)C)c2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate?
The InChIKey is OBOMIDAXGTWJHW-PAGFLGSUSA-N. The full InChI is InChI=1S/C34H42O8/c1-23-16-17-26(18-27(23)32(36)42-34(2,3)4)19-38-22-28-29(35)30(39-20-24-12-8-6-9-13-24)31(33(37-5)41-28)40-21-25-14-10-7-11-15-25/h6-18,28-31,33,35H,19-22H2,1-5H3/t28-,29-,30+,31-,33+/m1/s1.
What are the key properties of tert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate?
tert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate has a molecular weight of 578.70 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate is sourced from PubChem (CID 10962896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).