[2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate

C19H26O8 — CID 155001224

IUPAC[2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate
SMILESCOCC(COCc1ccccc1)(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C19H26O8/c1-14(20)25-11-18(26-15(2)21)19(12-23-4,27-16(3)22)13-24-10-17-8-6-5-7-9-17/h5-9,18H,10-13H2,1-4H3
InChIKeyBHWKHCWIAQJIHA-UHFFFAOYSA-N
MW382.41 g/mol
LogP1.65
Rot. Bonds11

About [2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate

[2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate (PubChem CID 155001224) has the molecular formula C19H26O8 and a molecular weight of 382.41 g/mol. Its IUPAC name is [2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate
PubChem CID155001224
Molecular FormulaC19H26O8
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name[2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate
SMILESCOCC(COCc1ccccc1)(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C19H26O8/c1-14(20)25-11-18(26-15(2)21)19(12-23-4,27-16(3)22)13-24-10-17-8-6-5-7-9-17/h5-9,18H,10-13H2,1-4H3
InChIKeyBHWKHCWIAQJIHA-UHFFFAOYSA-N
XLogP1.65
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[2-(acetyloxymethyl)-2-fluoro-4-phenylmethoxybutyl] acetate
CID 54119592
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
benzyl acetate
CID 8785
[(3R)-1-(dimethylamino)-2,2-dimethyl-1-oxo-5-phenylmethoxypentan-3-yl] acetate
CID 59757620
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
acetic acid;phenylmethoxymethylbenzene
CID 175214238
(2-amino-2-oxo-1-phenylmethoxyethyl) acetate
CID 154369518
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138

Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate?
The IUPAC name of [2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate (CID 155001224) is [2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate.
What is the SMILES notation for [2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate?
The canonical SMILES for [2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate is COCC(COCc1ccccc1)(OC(C)=O)C(COC(C)=O)OC(C)=O.
What is the InChIKey of [2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate?
The InChIKey is BHWKHCWIAQJIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O8/c1-14(20)25-11-18(26-15(2)21)19(12-23-4,27-16(3)22)13-24-10-17-8-6-5-7-9-17/h5-9,18H,10-13H2,1-4H3.
What are the key properties of [2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate?
[2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate has a molecular weight of 382.41 g/mol, XLogP of 1.65, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-3-(methoxymethyl)-4-phenylmethoxybutyl] acetate is sourced from PubChem (CID 155001224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).