[3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate

C29H32FNO11 — CID 70919969

IUPAC[3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(C(C)NC(=O)c3ccc(F)cc3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H32FNO11/c1-15(31-28(36)21-6-10-22(30)11-7-21)20-8-12-23(13-9-20)41-29-27(40-19(5)35)26(39-18(4)34)25(38-17(3)33)24(42-29)14-37-16(2)32/h6-13,15,24-27,29H,14H2,1-5H3,(H,31,36)
InChIKeyZJLRLFDAQSLWBE-UHFFFAOYSA-N
MW589.57 g/mol
LogP2.78
Rot. Bonds10

About [3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 70919969) has the molecular formula C29H32FNO11 and a molecular weight of 589.57 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate
PubChem CID70919969
Molecular FormulaC29H32FNO11
Molecular Weight589.57 g/mol
Exact Mass589.20
IUPAC Name[3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(C(C)NC(=O)c3ccc(F)cc3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C29H32FNO11/c1-15(31-28(36)21-6-10-22(30)11-7-21)20-8-12-23(13-9-20)41-29-27(40-19(5)35)26(39-18(4)34)25(38-17(3)33)24(42-29)14-37-16(2)32/h6-13,15,24-27,29H,14H2,1-5H3,(H,31,36)
InChIKeyZJLRLFDAQSLWBE-UHFFFAOYSA-N
XLogP2.78
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 3700096
[3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate
CID 70919921
4-fluoro-N-[1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]benzamide
CID 70919990
[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182084
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 129421492
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57343668
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate
CID 70895870
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-fluorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 99638514

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate (CID 70919969) is [3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccc(C(C)NC(=O)c3ccc(F)cc3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is ZJLRLFDAQSLWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO11/c1-15(31-28(36)21-6-10-22(30)11-7-21)20-8-12-23(13-9-20)41-29-27(40-19(5)35)26(39-18(4)34)25(38-17(3)33)24(42-29)14-37-16(2)32/h6-13,15,24-27,29H,14H2,1-5H3,(H,31,36).
What are the key properties of [3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 589.57 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[4-[1-[(4-fluorobenzoyl)amino]ethyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 70919969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).