(2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol

C35H62O9 — CID 157473119

About (2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol

(2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol (PubChem CID 157473119) has the molecular formula C35H62O9 and a molecular weight of 626.87 g/mol. Its IUPAC name is (2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol.

Molecular Properties

• Compound Name: (2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol
• PubChem CID: 157473119
• Molecular Formula: C35H62O9
• Molecular Weight: 626.87 g/mol
• Exact Mass: 626.44
• IUPAC Name: (2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol
• SMILES: CCC1O[C@H](C)C(C)C(C)[C@@H]1O[C@H]1OC(C)[C@@H]2[C@@H](C1C)C2(C)O[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(C)[C@@H](C)C(C)C2C)[C@H](O)C1C
• InChI: InChI=1S/C35H62O9/c1-13-25-30(18(5)17(4)22(9)38-25)42-33-20(7)27-28(24(11)40-33)35(27,12)44-34-21(8)29(37)31(26(14-36)41-34)43-32-19(6)15(2)16(3)23(10)39-32/h15-34,36-37H,13-14H2,1-12H3/t15?,16-,17?,18?,19?,20?,21?,22+,23?,24?,25?,26?,27+,28+,29+,30-,31+,32-,33+,34-,35?/m0/s1
• InChIKey: DWRKBBMJRWDOGA-JFHJKXLPSA-N
• XLogP: 5.00
• TPSA: 105.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.87
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol?

The IUPAC name of (2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol (CID 157473119) is (2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol.

What is the SMILES notation for (2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol?

The canonical SMILES for (2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol is CCC1O[C@H](C)C(C)C(C)[C@@H]1O[C@H]1OC(C)[C@@H]2[C@@H](C1C)C2(C)O[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(C)[C@@H](C)C(C)C2C)[C@H](O)C1C.

What is the InChIKey of (2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol?

The InChIKey is DWRKBBMJRWDOGA-JFHJKXLPSA-N. The full InChI is InChI=1S/C35H62O9/c1-13-25-30(18(5)17(4)22(9)38-25)42-33-20(7)27-28(24(11)40-33)35(27,12)44-34-21(8)29(37)31(26(14-36)41-34)43-32-19(6)15(2)16(3)23(10)39-32/h15-34,36-37H,13-14H2,1-12H3/t15?,16-,17?,18?,19?,20?,21?,22+,23?,24?,25?,26?,27+,28+,29+,30-,31+,32-,33+,34-,35?/m0/s1.

What are the key properties of (2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol?

(2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol has a molecular weight of 626.87 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol is sourced from PubChem (CID 157473119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).