[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone

C24H26O7 — CID 163365382

About [(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone

[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone (PubChem CID 163365382) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is [(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone.

Molecular Properties

• Compound Name: [(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone
• PubChem CID: 163365382
• Molecular Formula: C24H26O7
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.17
• IUPAC Name: [(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone
• SMILES: Cc1ccc(C(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H26O7/c1-13-4-6-15(19(25)21-20(26)22-23(29-21)31-24(2,3)30-22)12-16(13)10-14-5-7-17-18(11-14)28-9-8-27-17/h4-7,11-12,20-23,26H,8-10H2,1-3H3/t20-,21+,22+,23+/m0/s1
• InChIKey: LBNHFJVHDKSICZ-WBADGQHESA-N
• XLogP: 2.78
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone?

The IUPAC name of [(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone (CID 163365382) is [(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone.

What is the SMILES notation for [(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone?

The canonical SMILES for [(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone is Cc1ccc(C(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1Cc1ccc2c(c1)OCCO2.

What is the InChIKey of [(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone?

The InChIKey is LBNHFJVHDKSICZ-WBADGQHESA-N. The full InChI is InChI=1S/C24H26O7/c1-13-4-6-15(19(25)21-20(26)22-23(29-21)31-24(2,3)30-22)12-16(13)10-14-5-7-17-18(11-14)28-9-8-27-17/h4-7,11-12,20-23,26H,8-10H2,1-3H3/t20-,21+,22+,23+/m0/s1.

What are the key properties of [(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone?

[(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone has a molecular weight of 426.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]methanone is sourced from PubChem (CID 163365382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).