1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one

C22H40O4 — CID 140675206

IUPAC1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one
SMILESCCC1O[C@@H](O[C@@H]2C(CC)O[C@@H](C)C(CC(C)=O)[C@H]2C)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H40O4/c1-9-19-14(5)13(4)15(6)22(25-19)26-21-16(7)18(11-12(3)23)17(8)24-20(21)10-2/h13-22H,9-11H2,1-8H3/t13-,14-,15?,16+,17-,18?,19?,20?,21-,22-/m0/s1
InChIKeyMIRGOUACUILKTG-HVSBXCATSA-N
MW368.56 g/mol
LogP4.84
Rot. Bonds6

About 1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one

1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one (PubChem CID 140675206) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one
PubChem CID140675206
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one
SMILESCCC1O[C@@H](O[C@@H]2C(CC)O[C@@H](C)C(CC(C)=O)[C@H]2C)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H40O4/c1-9-19-14(5)13(4)15(6)22(25-19)26-21-16(7)18(11-12(3)23)17(8)24-20(21)10-2/h13-22H,9-11H2,1-8H3/t13-,14-,15?,16+,17-,18?,19?,20?,21-,22-/m0/s1
InChIKeyMIRGOUACUILKTG-HVSBXCATSA-N
XLogP4.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one?
The IUPAC name of 1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one (CID 140675206) is 1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one?
The canonical SMILES for 1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one is CCC1O[C@@H](O[C@@H]2C(CC)O[C@@H](C)C(CC(C)=O)[C@H]2C)C(C)[C@@H](C)[C@@H]1C.
What is the InChIKey of 1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one?
The InChIKey is MIRGOUACUILKTG-HVSBXCATSA-N. The full InChI is InChI=1S/C22H40O4/c1-9-19-14(5)13(4)15(6)22(25-19)26-21-16(7)18(11-12(3)23)17(8)24-20(21)10-2/h13-22H,9-11H2,1-8H3/t13-,14-,15?,16+,17-,18?,19?,20?,21-,22-/m0/s1.
What are the key properties of 1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one?
1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one has a molecular weight of 368.56 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R,5S)-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2,4-dimethyloxan-3-yl]propan-2-one is sourced from PubChem (CID 140675206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).