methyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate

C39H44O8 — CID 102257040

IUPACmethyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
SMILESCOC(=O)[C@@H](O)CC[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C39H44O8/c1-42-39(41)33(40)22-23-34-36(44-25-30-16-8-3-9-17-30)38(46-27-32-20-12-5-13-21-32)37(45-26-31-18-10-4-11-19-31)35(47-34)28-43-24-29-14-6-2-7-15-29/h2-21,33-38,40H,22-28H2,1H3/t33-,34-,35+,36-,37-,38+/m0/s1
InChIKeyBTWWFPLQIZFSKC-OHKUXPBOSA-N
MW640.77 g/mol
LogP6.04
Rot. Bonds17

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

methyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate (PubChem CID 102257040) has the molecular formula C39H44O8 and a molecular weight of 640.77 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
PubChem CID102257040
Molecular FormulaC39H44O8
Molecular Weight640.77 g/mol
Exact Mass640.30
IUPAC Namemethyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
SMILESCOC(=O)[C@@H](O)CC[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C39H44O8/c1-42-39(41)33(40)22-23-34-36(44-25-30-16-8-3-9-17-30)38(46-27-32-20-12-5-13-21-32)37(45-26-31-18-10-4-11-19-31)35(47-34)28-43-24-29-14-6-2-7-15-29/h2-21,33-38,40H,22-28H2,1H3/t33-,34-,35+,36-,37-,38+/m0/s1
InChIKeyBTWWFPLQIZFSKC-OHKUXPBOSA-N
XLogP6.04
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The IUPAC name of methyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate (CID 102257040) is methyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The canonical SMILES for methyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate is COC(=O)[C@@H](O)CC[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The InChIKey is BTWWFPLQIZFSKC-OHKUXPBOSA-N. The full InChI is InChI=1S/C39H44O8/c1-42-39(41)33(40)22-23-34-36(44-25-30-16-8-3-9-17-30)38(46-27-32-20-12-5-13-21-32)37(45-26-31-18-10-4-11-19-31)35(47-34)28-43-24-29-14-6-2-7-15-29/h2-21,33-38,40H,22-28H2,1H3/t33-,34-,35+,36-,37-,38+/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
methyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate has a molecular weight of 640.77 g/mol, XLogP of 6.04, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate is sourced from PubChem (CID 102257040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).