benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate

C23H32O8 — CID 174343827

IUPACbenzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate
SMILESCC(=O)OCC1OC(OCCCC(=O)OCc2ccccc2)C(C)C(C)C1OC(C)=O
InChIInChI=1S/C23H32O8/c1-15-16(2)23(31-20(14-28-17(3)24)22(15)30-18(4)25)27-12-8-11-21(26)29-13-19-9-6-5-7-10-19/h5-7,9-10,15-16,20,22-23H,8,11-14H2,1-4H3
InChIKeyATQWHICIRUYRTO-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.02
Rot. Bonds10

About benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate

benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate (PubChem CID 174343827) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate.

Molecular Properties

Compound Namebenzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate
PubChem CID174343827
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Namebenzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate
SMILESCC(=O)OCC1OC(OCCCC(=O)OCc2ccccc2)C(C)C(C)C1OC(C)=O
InChIInChI=1S/C23H32O8/c1-15-16(2)23(31-20(14-28-17(3)24)22(15)30-18(4)25)27-12-8-11-21(26)29-13-19-9-6-5-7-10-19/h5-7,9-10,15-16,20,22-23H,8,11-14H2,1-4H3
InChIKeyATQWHICIRUYRTO-UHFFFAOYSA-N
XLogP3.02
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate
CID 157057145
benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 91578157
benzyl 5-[[1-[[9-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxy-5-oxononyl]amino]-7-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-4-[3-[3-[5-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate
CID 157293188
methyl 6-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 10744620
10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid
CID 158748790
benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate
CID 175889545
[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
CID 121459049
[(3R,4R,6R)-3,4-diacetyloxy-6-[[(3S,4S,6S)-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-5-methyloxan-2-yl]methyl acetate
CID 146027483
benzyl 6-[3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]sulfanylhexanoate
CID 129148687
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 101146005
4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid
CID 134167078

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate?
The IUPAC name of benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate (CID 174343827) is benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate.
What is the SMILES notation for benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate?
The canonical SMILES for benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate is CC(=O)OCC1OC(OCCCC(=O)OCc2ccccc2)C(C)C(C)C1OC(C)=O.
What is the InChIKey of benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate?
The InChIKey is ATQWHICIRUYRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O8/c1-15-16(2)23(31-20(14-28-17(3)24)22(15)30-18(4)25)27-12-8-11-21(26)29-13-19-9-6-5-7-10-19/h5-7,9-10,15-16,20,22-23H,8,11-14H2,1-4H3.
What are the key properties of benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate?
benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate has a molecular weight of 436.50 g/mol, XLogP of 3.02, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate is sourced from PubChem (CID 174343827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).