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

C20H36O4 — CID 70990683

IUPAC1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
SMILESCCC1O[C@@H](O[C@@H]2C(C(C)=O)OC(C)C(C)[C@H]2C)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C20H36O4/c1-9-17-12(4)10(2)14(6)20(23-17)24-18-13(5)11(3)16(8)22-19(18)15(7)21/h10-14,16-20H,9H2,1-8H3/t10-,11?,12-,13+,14?,16?,17?,18-,19?,20-/m0/s1
InChIKeyUHULKPILGVUGKI-UXMFOIGESA-N
MW340.50 g/mol
LogP4.06
Rot. Bonds4

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

1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone (PubChem CID 70990683) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
PubChem CID70990683
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
SMILESCCC1O[C@@H](O[C@@H]2C(C(C)=O)OC(C)C(C)[C@H]2C)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C20H36O4/c1-9-17-12(4)10(2)14(6)20(23-17)24-18-13(5)11(3)16(8)22-19(18)15(7)21/h10-14,16-20H,9H2,1-8H3/t10-,11?,12-,13+,14?,16?,17?,18-,19?,20-/m0/s1
InChIKeyUHULKPILGVUGKI-UXMFOIGESA-N
XLogP4.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

1-[(3R,5S,6R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]ethanone
CID 162174979
CID 160658563
CID 160658563
1-[(3R,5S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
CID 173382269
1-[(3R,4S)-3-[(2S,4R,5S)-5-[(2R,4R,5S)-6-acetyl-5-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
CID 173486805
2-ethyl-3-[6-ethyl-5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane
CID 22974905
(2S,3S,6S)-2-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxane
CID 90909875
(3R,4S,6R)-2-ethyl-4-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(4S,5S)-6-ethyl-2,4,5-trimethyloxan-3-yl]oxy-3,5-dimethyloxane
CID 158555305
(2R,3S,6R)-2-ethyl-6-[(2R,3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 59044769
(2S,4R,5R)-6-ethyl-2-[(3S,6R)-2-ethyl-6-[(3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-6-[(3S,6R)-2-ethyl-6-[(2S,3S,6R)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4-hydroxy-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-3-ol
CID 59044690
N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide
CID 90352132
[(3S,4S,6R)-6-[(3S,4R,6R)-2-(hydroxymethyl)-6-[(3S,4R)-2-(hydroxymethyl)-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methanol
CID 157185741
[(3S,4R,6S)-3-[(2S,4R,5S)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl]oxy-2-ethyl-5,6-dimethyloxan-4-yl] acetate
CID 58498448

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone (CID 70990683) is 1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone is CCC1O[C@@H](O[C@@H]2C(C(C)=O)OC(C)C(C)[C@H]2C)C(C)[C@@H](C)[C@@H]1C.
What is the InChIKey of 1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone?
The InChIKey is UHULKPILGVUGKI-UXMFOIGESA-N. The full InChI is InChI=1S/C20H36O4/c1-9-17-12(4)10(2)14(6)20(23-17)24-18-13(5)11(3)16(8)22-19(18)15(7)21/h10-14,16-20H,9H2,1-8H3/t10-,11?,12-,13+,14?,16?,17?,18-,19?,20-/m0/s1.
What are the key properties of 1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone?
1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone has a molecular weight of 340.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone is sourced from PubChem (CID 70990683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).