[(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate

C40H46O8 — CID 167144850

IUPAC[(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate
SMILESCCC(=O)OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COC(=O)CC)OCc1ccccc1
InChIInChI=1S/C40H46O8/c1-3-37(41)45-29-35(43-25-31-17-9-5-10-18-31)39(47-27-33-21-13-7-14-22-33)40(48-28-34-23-15-8-16-24-34)36(30-46-38(42)4-2)44-26-32-19-11-6-12-20-32/h5-24,35-36,39-40H,3-4,25-30H2,1-2H3/t35-,36+,39-,40-/m1/s1
InChIKeySZUGKTRVHMYQHK-NURFBSRJSA-N
MW654.80 g/mol
LogP7.23
Rot. Bonds21

About [(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate

[(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate (PubChem CID 167144850) has the molecular formula C40H46O8 and a molecular weight of 654.80 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate
PubChem CID167144850
Molecular FormulaC40H46O8
Molecular Weight654.80 g/mol
Exact Mass654.32
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate
SMILESCCC(=O)OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COC(=O)CC)OCc1ccccc1
InChIInChI=1S/C40H46O8/c1-3-37(41)45-29-35(43-25-31-17-9-5-10-18-31)39(47-27-33-21-13-7-14-22-33)40(48-28-34-23-15-8-16-24-34)36(30-46-38(42)4-2)44-26-32-19-11-6-12-20-32/h5-24,35-36,39-40H,3-4,25-30H2,1-2H3/t35-,36+,39-,40-/m1/s1
InChIKeySZUGKTRVHMYQHK-NURFBSRJSA-N
XLogP7.23
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl propanoate;hydrochloride
CID 140986165
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CID 99647470
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
methyl (2R,3S,4S)-2-hydroxy-3,4-bis(phenylmethoxy)hexanoate
CID 10737104
[(5R)-5-amino-2-methoxy-3,4-bis(phenylmethoxy)hexyl] acetate
CID 126481237
(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
(3S,4S,5S)-5-hydroxy-1-phenyl-3,4-bis(phenylmethoxy)hexan-1-one
CID 10024186
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
[(2R,4S)-5-acetyloxy-2,4-dimethyl-3-phenylmethoxypentyl] acetate
CID 10853279
diethyl 3-phenylmethoxypentanedioate
CID 73212048
[(2S)-2-phenylmethoxypropyl] 2-bromoacetate
CID 131871221

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate (CID 167144850) is [(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate is CCC(=O)OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COC(=O)CC)OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate?
The InChIKey is SZUGKTRVHMYQHK-NURFBSRJSA-N. The full InChI is InChI=1S/C40H46O8/c1-3-37(41)45-29-35(43-25-31-17-9-5-10-18-31)39(47-27-33-21-13-7-14-22-33)40(48-28-34-23-15-8-16-24-34)36(30-46-38(42)4-2)44-26-32-19-11-6-12-20-32/h5-24,35-36,39-40H,3-4,25-30H2,1-2H3/t35-,36+,39-,40-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate?
[(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate has a molecular weight of 654.80 g/mol, XLogP of 7.23, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate is sourced from PubChem (CID 167144850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).