(3aR,5S,6S,7aS)-6-(5-bromopentoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran

C18H31BrO6 — CID 163478578

About (3aR,5S,6S,7aS)-6-(5-bromopentoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran

(3aR,5S,6S,7aS)-6-(5-bromopentoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (PubChem CID 163478578) has the molecular formula C18H31BrO6 and a molecular weight of 423.34 g/mol. Its IUPAC name is (3aR,5S,6S,7aS)-6-(5-bromopentoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.

Molecular Properties

• Compound Name: (3aR,5S,6S,7aS)-6-(5-bromopentoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
• PubChem CID: 163478578
• Molecular Formula: C18H31BrO6
• Molecular Weight: 423.34 g/mol
• Exact Mass: 422.13
• IUPAC Name: (3aR,5S,6S,7aS)-6-(5-bromopentoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
• SMILES: CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](OCCCCCBr)C[C@@H]2O1
• InChI: InChI=1S/C18H31BrO6/c1-17(2)21-11-14(24-17)15-12(20-9-7-5-6-8-19)10-13-16(22-15)25-18(3,4)23-13/h12-16H,5-11H2,1-4H3/t12-,13-,14+,15-,16+/m0/s1
• InChIKey: CCPDOMIPJWWORZ-ARKGTOAJSA-N
• XLogP: 3.35
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.34
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7aS)-6-(5-bromopentoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?

The IUPAC name of (3aR,5S,6S,7aS)-6-(5-bromopentoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (CID 163478578) is (3aR,5S,6S,7aS)-6-(5-bromopentoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.

What is the SMILES notation for (3aR,5S,6S,7aS)-6-(5-bromopentoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?

The canonical SMILES for (3aR,5S,6S,7aS)-6-(5-bromopentoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](OCCCCCBr)C[C@@H]2O1.

What is the InChIKey of (3aR,5S,6S,7aS)-6-(5-bromopentoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?

The InChIKey is CCPDOMIPJWWORZ-ARKGTOAJSA-N. The full InChI is InChI=1S/C18H31BrO6/c1-17(2)21-11-14(24-17)15-12(20-9-7-5-6-8-19)10-13-16(22-15)25-18(3,4)23-13/h12-16H,5-11H2,1-4H3/t12-,13-,14+,15-,16+/m0/s1.

What are the key properties of (3aR,5S,6S,7aS)-6-(5-bromopentoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?

(3aR,5S,6S,7aS)-6-(5-bromopentoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran has a molecular weight of 423.34 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5S,6S,7aS)-6-(5-bromopentoxy)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is sourced from PubChem (CID 163478578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).