2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one

C19H22Br2O7 — CID 101214030

About 2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one

2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one (PubChem CID 101214030) has the molecular formula C19H22Br2O7 and a molecular weight of 522.19 g/mol. Its IUPAC name is 2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one.

Molecular Properties

• Compound Name: 2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one
• PubChem CID: 101214030
• Molecular Formula: C19H22Br2O7
• Molecular Weight: 522.19 g/mol
• Exact Mass: 519.97
• IUPAC Name: 2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one
• SMILES: CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](Oc3c(Br)cccc(Br)c3=O)[C@H]2O1
• InChI: InChI=1S/C19H22Br2O7/c1-18(2)23-8-11(26-18)14-15(16-17(25-14)28-19(3,4)27-16)24-13-10(21)7-5-6-9(20)12(13)22/h5-7,11,14-17H,8H2,1-4H3/t11-,14-,15+,16-,17-/m1/s1
• InChIKey: LEPLGULALUBFBP-ZQOQDGPXSA-N
• XLogP: 3.35
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.19
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one?

The IUPAC name of 2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one (CID 101214030) is 2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one.

What is the SMILES notation for 2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one?

The canonical SMILES for 2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](Oc3c(Br)cccc(Br)c3=O)[C@H]2O1.

What is the InChIKey of 2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one?

The InChIKey is LEPLGULALUBFBP-ZQOQDGPXSA-N. The full InChI is InChI=1S/C19H22Br2O7/c1-18(2)23-8-11(26-18)14-15(16-17(25-14)28-19(3,4)27-16)24-13-10(21)7-5-6-9(20)12(13)22/h5-7,11,14-17H,8H2,1-4H3/t11-,14-,15+,16-,17-/m1/s1.

What are the key properties of 2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one?

2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one has a molecular weight of 522.19 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,7-dibromocyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 101214030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).