1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone

C42H42O6 — CID 164669346

IUPAC1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
SMILESO=C(C[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C42H42O6/c43-37(36-24-14-5-15-25-36)26-38-40(45-28-33-18-8-2-9-19-33)42(47-30-35-22-12-4-13-23-35)41(46-29-34-20-10-3-11-21-34)39(48-38)31-44-27-32-16-6-1-7-17-32/h1-25,38-42H,26-31H2/t38-,39?,40?,41+,42+/m0/s1
InChIKeyBSGCRVNJWIKYIN-KWTFGWKPSA-N
MW642.79 g/mol
LogP8.00
Rot. Bonds16

About 1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone

1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone (PubChem CID 164669346) has the molecular formula C42H42O6 and a molecular weight of 642.79 g/mol. Its IUPAC name is 1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
PubChem CID164669346
Molecular FormulaC42H42O6
Molecular Weight642.79 g/mol
Exact Mass642.30
IUPAC Name1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
SMILESO=C(C[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C42H42O6/c43-37(36-24-14-5-15-25-36)26-38-40(45-28-33-18-8-2-9-19-33)42(47-30-35-22-12-4-13-23-35)41(46-29-34-20-10-3-11-21-34)39(48-38)31-44-27-32-16-6-1-7-17-32/h1-25,38-42H,26-31H2/t38-,39?,40?,41+,42+/m0/s1
InChIKeyBSGCRVNJWIKYIN-KWTFGWKPSA-N
XLogP8.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
CID 146165841
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
N-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzamide
CID 132990345
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
[(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 16748763
[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71313933
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone?
The IUPAC name of 1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone (CID 164669346) is 1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone.
What is the SMILES notation for 1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone?
The canonical SMILES for 1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone is O=C(C[C@@H]1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone?
The InChIKey is BSGCRVNJWIKYIN-KWTFGWKPSA-N. The full InChI is InChI=1S/C42H42O6/c43-37(36-24-14-5-15-25-36)26-38-40(45-28-33-18-8-2-9-19-33)42(47-30-35-22-12-4-13-23-35)41(46-29-34-20-10-3-11-21-34)39(48-38)31-44-27-32-16-6-1-7-17-32/h1-25,38-42H,26-31H2/t38-,39?,40?,41+,42+/m0/s1.
What are the key properties of 1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone?
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone has a molecular weight of 642.79 g/mol, XLogP of 8.00, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone is sourced from PubChem (CID 164669346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).