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

C41H46O8 — CID 101190988

IUPACethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate
SMILESC=CCO[C@@]1(CC(=O)OCC)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H46O8/c1-3-25-48-41(26-37(42)44-4-2)40(47-30-35-23-15-8-16-24-35)39(46-29-34-21-13-7-14-22-34)38(45-28-33-19-11-6-12-20-33)36(49-41)31-43-27-32-17-9-5-10-18-32/h3,5-24,36,38-40H,1,4,25-31H2,2H3/t36-,38+,39+,40-,41+/m1/s1
InChIKeyFQPQVIZUDXESAK-XBELVZINSA-N
MW666.81 g/mol
LogP7.21
Rot. Bonds19

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

ethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate (PubChem CID 101190988) has the molecular formula C41H46O8 and a molecular weight of 666.81 g/mol. Its IUPAC name is ethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate
PubChem CID101190988
Molecular FormulaC41H46O8
Molecular Weight666.81 g/mol
Exact Mass666.32
IUPAC Nameethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate
SMILESC=CCO[C@@]1(CC(=O)OCC)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H46O8/c1-3-25-48-41(26-37(42)44-4-2)40(47-30-35-23-15-8-16-24-35)39(46-29-34-21-13-7-14-22-34)38(45-28-33-19-11-6-12-20-33)36(49-41)31-43-27-32-17-9-5-10-18-32/h3,5-24,36,38-40H,1,4,25-31H2,2H3/t36-,38+,39+,40-,41+/m1/s1
InChIKeyFQPQVIZUDXESAK-XBELVZINSA-N
XLogP7.21
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate
CID 23656418
[(2S,3R,4S,5R,6R)-2-ethoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 15756018
2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]ethaneperoxoic acid
CID 87530760
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol
CID 11273229
2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid
CID 10985025
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,2-bis(prop-2-enyl)oxane
CID 11422071
methyl (2S)-2-hydroxy-2-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 146028647
methyl (2S)-2-hydroxy-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 59531307
methyl (2S)-2-hydroxy-2-[(2S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 91158984
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
methyl (2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5S,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylperoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 101144889
(2S,3R,4S,5S,6R)-2-ethenyl-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 122227332

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate (CID 101190988) is ethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate is C=CCO[C@@]1(CC(=O)OCC)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)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate?
The InChIKey is FQPQVIZUDXESAK-XBELVZINSA-N. The full InChI is InChI=1S/C41H46O8/c1-3-25-48-41(26-37(42)44-4-2)40(47-30-35-23-15-8-16-24-35)39(46-29-34-21-13-7-14-22-34)38(45-28-33-19-11-6-12-20-33)36(49-41)31-43-27-32-17-9-5-10-18-32/h3,5-24,36,38-40H,1,4,25-31H2,2H3/t36-,38+,39+,40-,41+/m1/s1.
What are the key properties of ethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate?
ethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate has a molecular weight of 666.81 g/mol, XLogP of 7.21, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate is sourced from PubChem (CID 101190988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).