2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol

C25H30O5 — CID 123945451

About 2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol

2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 123945451) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

• Compound Name: 2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol
• PubChem CID: 123945451
• Molecular Formula: C25H30O5
• Molecular Weight: 410.51 g/mol
• Exact Mass: 410.21
• IUPAC Name: 2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol
• SMILES: CC1(C)Oc2ccc(Cc3cc(C4CC(O)CC(CO)O4)cc4c3CCC4)cc2O1
• InChI: InChI=1S/C25H30O5/c1-25(2)29-22-7-6-15(9-24(22)30-25)8-17-11-18(10-16-4-3-5-21(16)17)23-13-19(27)12-20(14-26)28-23/h6-7,9-11,19-20,23,26-27H,3-5,8,12-14H2,1-2H3
• InChIKey: BCYAVHBTZVVIDI-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.51
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol?

The IUPAC name of 2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol (CID 123945451) is 2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol.

What is the SMILES notation for 2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol?

The canonical SMILES for 2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol is CC1(C)Oc2ccc(Cc3cc(C4CC(O)CC(CO)O4)cc4c3CCC4)cc2O1.

What is the InChIKey of 2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol?

The InChIKey is BCYAVHBTZVVIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-25(2)29-22-7-6-15(9-24(22)30-25)8-17-11-18(10-16-4-3-5-21(16)17)23-13-19(27)12-20(14-26)28-23/h6-7,9-11,19-20,23,26-27H,3-5,8,12-14H2,1-2H3.

What are the key properties of 2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol?

2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 410.51 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 123945451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).