[(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate

C28H32O5 — CID 70649765

IUPAC[(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate
SMILESCC[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OC(=O)COCc1ccccc1
InChIInChI=1S/C28H32O5/c1-2-26(32-20-25-16-10-5-11-17-25)27(21-30-18-23-12-6-3-7-13-23)33-28(29)22-31-19-24-14-8-4-9-15-24/h3-17,26-27H,2,18-22H2,1H3/t26-,27+/m0/s1
InChIKeyXFJVJKPQLHUPOP-RRPNLBNLSA-N
MW448.56 g/mol
LogP5.33
Rot. Bonds14

About [(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate

[(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate (PubChem CID 70649765) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate.

Molecular Properties

Compound Name[(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate
PubChem CID70649765
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Name[(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate
SMILESCC[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OC(=O)COCc1ccccc1
InChIInChI=1S/C28H32O5/c1-2-26(32-20-25-16-10-5-11-17-25)27(21-30-18-23-12-6-3-7-13-23)33-28(29)22-31-19-24-14-8-4-9-15-24/h3-17,26-27H,2,18-22H2,1H3/t26-,27+/m0/s1
InChIKeyXFJVJKPQLHUPOP-RRPNLBNLSA-N
XLogP5.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361
(2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol
CID 13182124
2-bromo-1-phenyl-3,4-bis(phenylmethoxy)butan-1-one
CID 154115263
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
[6-oxo-6-phenyl-1,3,4-tris(phenylmethoxy)hexan-2-yl] benzoate
CID 5084613
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
[(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate
CID 167144850

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate?
The IUPAC name of [(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate (CID 70649765) is [(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate.
What is the SMILES notation for [(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate?
The canonical SMILES for [(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate is CC[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OC(=O)COCc1ccccc1.
What is the InChIKey of [(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate?
The InChIKey is XFJVJKPQLHUPOP-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H32O5/c1-2-26(32-20-25-16-10-5-11-17-25)27(21-30-18-23-12-6-3-7-13-23)33-28(29)22-31-19-24-14-8-4-9-15-24/h3-17,26-27H,2,18-22H2,1H3/t26-,27+/m0/s1.
What are the key properties of [(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate?
[(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate has a molecular weight of 448.56 g/mol, XLogP of 5.33, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1,3-bis(phenylmethoxy)pentan-2-yl] 2-phenylmethoxyacetate is sourced from PubChem (CID 70649765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).