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

C29H52O6 — CID 162174979

About 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

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 (PubChem CID 162174979) has the molecular formula C29H52O6 and a molecular weight of 496.73 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162174979
• Molecular Formula: C29H52O6
• Molecular Weight: 496.73 g/mol
• Exact Mass: 496.38
• IUPAC Name: 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
• SMILES: CCC1O[C@@H](O[C@H]2C(C(C)=O)O[C@@H](O[C@@H]3C(CC)OC(C)C(C)[C@H]3C)[C@@H](C)C2C)C(C)[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C29H52O6/c1-12-23-16(5)14(3)19(8)28(32-23)34-26-18(7)20(9)29(35-27(26)21(10)30)33-25-17(6)15(4)22(11)31-24(25)13-2/h14-20,22-29H,12-13H2,1-11H3/t14-,15?,16-,17+,18?,19?,20-,22?,23?,24?,25-,26+,27?,28-,29+/m0/s1
• InChIKey: ZOGUVSOLNVCNDL-GWVATXIBSA-N
• XLogP: 5.86
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.73
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC1O[C@@H](O[C@H]2C(C(C)=O)O[C@@H](O[C@@H]3C(CC)OC(C)C(C)[C@H]3C)[C@@H](C)C2C)C(C)[C@@H](C)[C@@H]1C.

What is the InChIKey of 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?

The InChIKey is ZOGUVSOLNVCNDL-GWVATXIBSA-N. The full InChI is InChI=1S/C29H52O6/c1-12-23-16(5)14(3)19(8)28(32-23)34-26-18(7)20(9)29(35-27(26)21(10)30)33-25-17(6)15(4)22(11)31-24(25)13-2/h14-20,22-29H,12-13H2,1-11H3/t14-,15?,16-,17+,18?,19?,20-,22?,23?,24?,25-,26+,27?,28-,29+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 496.73 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162174979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).