7-(3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one

C37H68O9 — CID 10009540

About 7-(3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one

7-(3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one (PubChem CID 10009540) has the molecular formula C37H68O9 and a molecular weight of 656.94 g/mol. Its IUPAC name is 7-(3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one.

Molecular Properties

• Compound Name: 7-(3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one
• PubChem CID: 10009540
• Molecular Formula: C37H68O9
• Molecular Weight: 656.94 g/mol
• Exact Mass: 656.49
• IUPAC Name: 7-(3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one
• SMILES: CCCC(O)C1(CC)CC(C)C(O)(C2(C)CC(C)C(C(CC)C(=O)C(C)C(O)C(C)C3OC(O)(CCC)C(C)C(O)C3CC)O2)O1
• InChI: InChI=1S/C37H68O9/c1-12-17-28(38)35(16-5)20-22(7)37(43,46-35)34(11)19-21(6)32(44-34)26(14-3)30(40)23(8)29(39)24(9)33-27(15-4)31(41)25(10)36(42,45-33)18-13-2/h21-29,31-33,38-39,41-43H,12-20H2,1-11H3
• InChIKey: MESKYLAOEVRSMC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 145.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.94
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one?

The IUPAC name of 7-(3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one (CID 10009540) is 7-(3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one.

What is the SMILES notation for 7-(3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one?

The canonical SMILES for 7-(3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one is CCCC(O)C1(CC)CC(C)C(O)(C2(C)CC(C)C(C(CC)C(=O)C(C)C(O)C(C)C3OC(O)(CCC)C(C)C(O)C3CC)O2)O1.

What is the InChIKey of 7-(3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one?

The InChIKey is MESKYLAOEVRSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68O9/c1-12-17-28(38)35(16-5)20-22(7)37(43,46-35)34(11)19-21(6)32(44-34)26(14-3)30(40)23(8)29(39)24(9)33-27(15-4)31(41)25(10)36(42,45-33)18-13-2/h21-29,31-33,38-39,41-43H,12-20H2,1-11H3.

What are the key properties of 7-(3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one?

7-(3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one has a molecular weight of 656.94 g/mol, XLogP of 5.36, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-ethyl-4,6-dihydroxy-5-methyl-6-propyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one is sourced from PubChem (CID 10009540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).