ethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate

C16H24O8 — CID 540700

IUPACethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate
SMILESCCOC(=O)CC1COC(CC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H24O8/c1-5-21-14(20)7-12-8-22-13(6-9(2)17)16(24-11(4)19)15(12)23-10(3)18/h12-13,15-16H,5-8H2,1-4H3
InChIKeyLZNLNRBTHNUNDZ-UHFFFAOYSA-N
MW344.36 g/mol
LogP0.80
Rot. Bonds7

About ethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate

ethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate (PubChem CID 540700) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is ethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate
PubChem CID540700
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Nameethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate
SMILESCCOC(=O)CC1COC(CC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H24O8/c1-5-21-14(20)7-12-8-22-13(6-9(2)17)16(24-11(4)19)15(12)23-10(3)18/h12-13,15-16H,5-8H2,1-4H3
InChIKeyLZNLNRBTHNUNDZ-UHFFFAOYSA-N
XLogP0.80
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.80
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

methyl 9-[4-[(2S,3R,4R)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-oxobutanoyl]oxynonanoate
CID 44287689
methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
CID 162954139
Scleroketide B
CID 170990578
Erythronolide A
CID 3082261
methyl 3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 11761554
5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
CID 18631383
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate
CID 24750371
5-hydroxy-2-(1-hydroxyoctyl)-3-oxo-12-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
CID 53811872
methyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 100980847
ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methyloxan-2-yl]acetate
CID 118053820
2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid
CID 151461850
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 11003269

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate?
The IUPAC name of ethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate (CID 540700) is ethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate is CCOC(=O)CC1COC(CC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of ethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate?
The InChIKey is LZNLNRBTHNUNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8/c1-5-21-14(20)7-12-8-22-13(6-9(2)17)16(24-11(4)19)15(12)23-10(3)18/h12-13,15-16H,5-8H2,1-4H3.
What are the key properties of ethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate?
ethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate has a molecular weight of 344.36 g/mol, XLogP of 0.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,5-diacetyloxy-6-(2-oxopropyl)oxan-3-yl]acetate is sourced from PubChem (CID 540700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).