3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate

C69H84O15 — CID 101114940

IUPAC3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate
SMILESO=C(CC(COCc1ccccc1)COCc1ccccc1)OCCCC1OC(CCCOC(=O)CC(COCc2ccccc2)COCc2ccccc2)OC(CCCOC(=O)CC(COCc2ccccc2)COCc2ccccc2)O1
InChIInChI=1S/C69H84O15/c70-64(40-61(49-73-43-55-22-7-1-8-23-55)50-74-44-56-24-9-2-10-25-56)79-37-19-34-67-82-68(35-20-38-80-65(71)41-62(51-75-45-57-26-11-3-12-27-57)52-76-46-58-28-13-4-14-29-58)84-69(83-67)36-21-39-81-66(72)42-63(53-77-47-59-30-15-5-16-31-59)54-78-48-60-32-17-6-18-33-60/h1-18,22-33,61-63,67-69H,19-21,34-54H2
InChIKeyHGTBQBQJERWSHM-UHFFFAOYSA-N
MW1153.42 g/mol
LogP12.32
Rot. Bonds42

About 3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate

3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate (PubChem CID 101114940) has the molecular formula C69H84O15 and a molecular weight of 1153.42 g/mol. Its IUPAC name is 3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate.

Molecular Properties

Compound Name3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate
PubChem CID101114940
Molecular FormulaC69H84O15
Molecular Weight1153.42 g/mol
Exact Mass1152.58
IUPAC Name3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate
SMILESO=C(CC(COCc1ccccc1)COCc1ccccc1)OCCCC1OC(CCCOC(=O)CC(COCc2ccccc2)COCc2ccccc2)OC(CCCOC(=O)CC(COCc2ccccc2)COCc2ccccc2)O1
InChIInChI=1S/C69H84O15/c70-64(40-61(49-73-43-55-22-7-1-8-23-55)50-74-44-56-24-9-2-10-25-56)79-37-19-34-67-82-68(35-20-38-80-65(71)41-62(51-75-45-57-26-11-3-12-27-57)52-76-46-58-28-13-4-14-29-58)84-69(83-67)36-21-39-81-66(72)42-63(53-77-47-59-30-15-5-16-31-59)54-78-48-60-32-17-6-18-33-60/h1-18,22-33,61-63,67-69H,19-21,34-54H2
InChIKeyHGTBQBQJERWSHM-UHFFFAOYSA-N
XLogP12.32
TPSA161.97 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.42
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate with MolForge

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Related Compounds

1-(2-aminoethoxy)-3-phenylmethoxypropan-2-ol
CID 106939746
(3S)-3-hydroxy-4-phenylmethoxybutanehydrazide
CID 54516558
benzyl (4S)-4-amino-5-phenylmethoxypentanoate
CID 146536432
3-(phenylmethoxymethyl)hexanoic acid
CID 174921830
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
CID 135054286
(2-benzyl-3-phenylmethoxypropoxy)methylbenzene
CID 139384668
2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 142188998
methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride
CID 67998622
benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate
CID 134919320
2-oxo-2-(3-phenylmethoxypropoxy)acetic acid
CID 90995825
3-amino-4-phenylmethoxybutan-2-one
CID 3355727

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate?
The IUPAC name of 3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate (CID 101114940) is 3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate.
What is the SMILES notation for 3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate?
The canonical SMILES for 3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate is O=C(CC(COCc1ccccc1)COCc1ccccc1)OCCCC1OC(CCCOC(=O)CC(COCc2ccccc2)COCc2ccccc2)OC(CCCOC(=O)CC(COCc2ccccc2)COCc2ccccc2)O1.
What is the InChIKey of 3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate?
The InChIKey is HGTBQBQJERWSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H84O15/c70-64(40-61(49-73-43-55-22-7-1-8-23-55)50-74-44-56-24-9-2-10-25-56)79-37-19-34-67-82-68(35-20-38-80-65(71)41-62(51-75-45-57-26-11-3-12-27-57)52-76-46-58-28-13-4-14-29-58)84-69(83-67)36-21-39-81-66(72)42-63(53-77-47-59-30-15-5-16-31-59)54-78-48-60-32-17-6-18-33-60/h1-18,22-33,61-63,67-69H,19-21,34-54H2.
What are the key properties of 3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate?
3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate has a molecular weight of 1153.42 g/mol, XLogP of 12.32, 42 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis[3-[4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]oxypropyl]-1,3,5-trioxan-2-yl]propyl 4-phenylmethoxy-3-(phenylmethoxymethyl)butanoate is sourced from PubChem (CID 101114940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).