[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate

C29H51FO7 — CID 159207268

IUPAC[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1O[C@H](OC2[C@@H](OC3[C@@H](C)[C@H](C)C(CC)O[C@@H]3F)OC(CC)[C@@H](C)[C@@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C29H51FO7/c1-11-21-14(4)17(7)24(27(30)33-21)36-29-26(19(9)16(6)23(13-3)35-29)37-28-25(32-20(10)31)18(8)15(5)22(12-2)34-28/h14-19,21-29H,11-13H2,1-10H3/t14-,15-,16-,17-,18-,19-,21?,22?,23?,24?,25?,26?,27-,28+,29+/m0/s1
InChIKeyKQAQEDJWABESSR-AKPPHXCHSA-N
MW530.72 g/mol
LogP5.88
Rot. Bonds8

About [(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate

[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate (PubChem CID 159207268) has the molecular formula C29H51FO7 and a molecular weight of 530.72 g/mol. Its IUPAC name is [(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate
PubChem CID159207268
Molecular FormulaC29H51FO7
Molecular Weight530.72 g/mol
Exact Mass530.36
IUPAC Name[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1O[C@H](OC2[C@@H](OC3[C@@H](C)[C@H](C)C(CC)O[C@@H]3F)OC(CC)[C@@H](C)[C@@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C29H51FO7/c1-11-21-14(4)17(7)24(27(30)33-21)36-29-26(19(9)16(6)23(13-3)35-29)37-28-25(32-20(10)31)18(8)15(5)22(12-2)34-28/h14-19,21-29H,11-13H2,1-10H3/t14-,15-,16-,17-,18-,19-,21?,22?,23?,24?,25?,26?,27-,28+,29+/m0/s1
InChIKeyKQAQEDJWABESSR-AKPPHXCHSA-N
XLogP5.88
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate (CID 159207268) is [(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate is CCC1O[C@H](OC2[C@@H](OC3[C@@H](C)[C@H](C)C(CC)O[C@@H]3F)OC(CC)[C@@H](C)[C@@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is KQAQEDJWABESSR-AKPPHXCHSA-N. The full InChI is InChI=1S/C29H51FO7/c1-11-21-14(4)17(7)24(27(30)33-21)36-29-26(19(9)16(6)23(13-3)35-29)37-28-25(32-20(10)31)18(8)15(5)22(12-2)34-28/h14-19,21-29H,11-13H2,1-10H3/t14-,15-,16-,17-,18-,19-,21?,22?,23?,24?,25?,26?,27-,28+,29+/m0/s1.
What are the key properties of [(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate?
[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 530.72 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-fluoro-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 159207268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).