3-ethyl-7-(5-hydroxy-4,6-dimethyl-4-tritiooxan-2-yl)oxy-8-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene-5,6-diol

C22H40O7 — CID 90222585

About 3-ethyl-7-(5-hydroxy-4,6-dimethyl-4-tritiooxan-2-yl)oxy-8-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene-5,6-diol

3-ethyl-7-(5-hydroxy-4,6-dimethyl-4-tritiooxan-2-yl)oxy-8-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene-5,6-diol (PubChem CID 90222585) has the molecular formula C22H40O7 and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-ethyl-7-(5-hydroxy-4,6-dimethyl-4-tritiooxan-2-yl)oxy-8-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene-5,6-diol.

Molecular Properties

• Compound Name: 3-ethyl-7-(5-hydroxy-4,6-dimethyl-4-tritiooxan-2-yl)oxy-8-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene-5,6-diol
• PubChem CID: 90222585
• Molecular Formula: C22H40O7
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.29
• IUPAC Name: 3-ethyl-7-(5-hydroxy-4,6-dimethyl-4-tritiooxan-2-yl)oxy-8-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene-5,6-diol
• SMILES: [3H]C1(C)CC(OC2C(O)C(O)C3CC(CC)OCC3C2OC(C)(C)C)OC(C)C1O
• InChI: InChI=1S/C22H40O7/c1-7-13-9-14-15(10-26-13)20(29-22(4,5)6)21(19(25)18(14)24)28-16-8-11(2)17(23)12(3)27-16/h11-21,23-25H,7-10H2,1-6H3/i11T
• InChIKey: DMPXZAAJRXJSAF-KNWSOFMKSA-N
• XLogP: 1.85
• TPSA: 97.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(5-hydroxy-4,6-dimethyl-4-tritiooxan-2-yl)oxy-8-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene-5,6-diol?

The IUPAC name of 3-ethyl-7-(5-hydroxy-4,6-dimethyl-4-tritiooxan-2-yl)oxy-8-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene-5,6-diol (CID 90222585) is 3-ethyl-7-(5-hydroxy-4,6-dimethyl-4-tritiooxan-2-yl)oxy-8-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene-5,6-diol.

What is the SMILES notation for 3-ethyl-7-(5-hydroxy-4,6-dimethyl-4-tritiooxan-2-yl)oxy-8-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene-5,6-diol?

The canonical SMILES for 3-ethyl-7-(5-hydroxy-4,6-dimethyl-4-tritiooxan-2-yl)oxy-8-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene-5,6-diol is [3H]C1(C)CC(OC2C(O)C(O)C3CC(CC)OCC3C2OC(C)(C)C)OC(C)C1O.

What is the InChIKey of 3-ethyl-7-(5-hydroxy-4,6-dimethyl-4-tritiooxan-2-yl)oxy-8-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene-5,6-diol?

The InChIKey is DMPXZAAJRXJSAF-KNWSOFMKSA-N. The full InChI is InChI=1S/C22H40O7/c1-7-13-9-14-15(10-26-13)20(29-22(4,5)6)21(19(25)18(14)24)28-16-8-11(2)17(23)12(3)27-16/h11-21,23-25H,7-10H2,1-6H3/i11T.

What are the key properties of 3-ethyl-7-(5-hydroxy-4,6-dimethyl-4-tritiooxan-2-yl)oxy-8-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene-5,6-diol?

3-ethyl-7-(5-hydroxy-4,6-dimethyl-4-tritiooxan-2-yl)oxy-8-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene-5,6-diol has a molecular weight of 418.56 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-7-(5-hydroxy-4,6-dimethyl-4-tritiooxan-2-yl)oxy-8-[(2-methylpropan-2-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 90222585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).