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

C28H51FO5 — CID 121288490

IUPAC(3S,6R)-2-ethyl-5-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxane
SMILESCCC1O[C@H](F)C(O[C@H]2O[C@@H](CC)[C@@H](C)C(C)C2O[C@H]2O[C@@H](CC)[C@@H](C)C(C)C2C)C(C)[C@@H]1C
InChIInChI=1S/C28H51FO5/c1-11-21-16(6)18(8)24(26(29)30-21)33-28-25(19(9)17(7)23(13-3)32-28)34-27-20(10)14(4)15(5)22(12-2)31-27/h14-28H,11-13H2,1-10H3/t14?,15-,16-,17-,18?,19?,20?,21?,22-,23-,24?,25?,26-,27+,28+/m0/s1
InChIKeyBSEXHXCIVLUCTQ-UUBAXUFOSA-N
MW486.71 g/mol
LogP6.58
Rot. Bonds7

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

(3S,6R)-2-ethyl-5-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxane (PubChem CID 121288490) has the molecular formula C28H51FO5 and a molecular weight of 486.71 g/mol. Its IUPAC name is (3S,6R)-2-ethyl-5-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxane.

Molecular Properties

Compound Name(3S,6R)-2-ethyl-5-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxane
PubChem CID121288490
Molecular FormulaC28H51FO5
Molecular Weight486.71 g/mol
Exact Mass486.37
IUPAC Name(3S,6R)-2-ethyl-5-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxane
SMILESCCC1O[C@H](F)C(O[C@H]2O[C@@H](CC)[C@@H](C)C(C)C2O[C@H]2O[C@@H](CC)[C@@H](C)C(C)C2C)C(C)[C@@H]1C
InChIInChI=1S/C28H51FO5/c1-11-21-16(6)18(8)24(26(29)30-21)33-28-25(19(9)17(7)23(13-3)32-28)34-27-20(10)14(4)15(5)22(12-2)31-27/h14-28H,11-13H2,1-10H3/t14?,15-,16-,17-,18?,19?,20?,21?,22-,23-,24?,25?,26-,27+,28+/m0/s1
InChIKeyBSEXHXCIVLUCTQ-UUBAXUFOSA-N
XLogP6.58
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.71
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-ethyl-5-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxane?
The IUPAC name of (3S,6R)-2-ethyl-5-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxane (CID 121288490) is (3S,6R)-2-ethyl-5-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxane.
What is the SMILES notation for (3S,6R)-2-ethyl-5-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxane?
The canonical SMILES for (3S,6R)-2-ethyl-5-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxane is CCC1O[C@H](F)C(O[C@H]2O[C@@H](CC)[C@@H](C)C(C)C2O[C@H]2O[C@@H](CC)[C@@H](C)C(C)C2C)C(C)[C@@H]1C.
What is the InChIKey of (3S,6R)-2-ethyl-5-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxane?
The InChIKey is BSEXHXCIVLUCTQ-UUBAXUFOSA-N. The full InChI is InChI=1S/C28H51FO5/c1-11-21-16(6)18(8)24(26(29)30-21)33-28-25(19(9)17(7)23(13-3)32-28)34-27-20(10)14(4)15(5)22(12-2)31-27/h14-28H,11-13H2,1-10H3/t14?,15-,16-,17-,18?,19?,20?,21?,22-,23-,24?,25?,26-,27+,28+/m0/s1.
What are the key properties of (3S,6R)-2-ethyl-5-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxane?
(3S,6R)-2-ethyl-5-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxane has a molecular weight of 486.71 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-ethyl-5-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-fluoro-3,4-dimethyloxane is sourced from PubChem (CID 121288490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).