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

C38H42O8 — CID 10919228

IUPACethyl 2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)C[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H42O8/c1-2-42-34(39)23-38(40)37(45-27-32-21-13-6-14-22-32)36(44-26-31-19-11-5-12-20-31)35(43-25-30-17-9-4-10-18-30)33(46-38)28-41-24-29-15-7-3-8-16-29/h3-22,33,35-37,40H,2,23-28H2,1H3/t33-,35+,36+,37-,38+/m1/s1
InChIKeyRKTAIJSQIIRFNC-KGJARIPRSA-N
MW626.75 g/mol
LogP6.00
Rot. Bonds16

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

ethyl 2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (PubChem CID 10919228) has the molecular formula C38H42O8 and a molecular weight of 626.75 g/mol. Its IUPAC name is ethyl 2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
PubChem CID10919228
Molecular FormulaC38H42O8
Molecular Weight626.75 g/mol
Exact Mass626.29
IUPAC Nameethyl 2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
SMILESCCOC(=O)C[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H42O8/c1-2-42-34(39)23-38(40)37(45-27-32-21-13-6-14-22-32)36(44-26-31-19-11-5-12-20-31)35(43-25-30-17-9-4-10-18-30)33(46-38)28-41-24-29-15-7-3-8-16-29/h3-22,33,35-37,40H,2,23-28H2,1H3/t33-,35+,36+,37-,38+/m1/s1
InChIKeyRKTAIJSQIIRFNC-KGJARIPRSA-N
XLogP6.00
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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(2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 118714547
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-15-phenylmethoxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
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CID 129738
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CID 58092550
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate (CID 10919228) is ethyl 2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is CCOC(=O)C[C@]1(O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl 2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
The InChIKey is RKTAIJSQIIRFNC-KGJARIPRSA-N. The full InChI is InChI=1S/C38H42O8/c1-2-42-34(39)23-38(40)37(45-27-32-21-13-6-14-22-32)36(44-26-31-19-11-5-12-20-31)35(43-25-30-17-9-4-10-18-30)33(46-38)28-41-24-29-15-7-3-8-16-29/h3-22,33,35-37,40H,2,23-28H2,1H3/t33-,35+,36+,37-,38+/m1/s1.
What are the key properties of ethyl 2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate?
ethyl 2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate has a molecular weight of 626.75 g/mol, XLogP of 6.00, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate is sourced from PubChem (CID 10919228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).