(3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane

C29H48BrClO5 — CID 70650758

About (3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane

(3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane (PubChem CID 70650758) has the molecular formula C29H48BrClO5 and a molecular weight of 592.06 g/mol. Its IUPAC name is (3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane.

Molecular Properties

• Compound Name: (3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
• PubChem CID: 70650758
• Molecular Formula: C29H48BrClO5
• Molecular Weight: 592.06 g/mol
• Exact Mass: 590.24
• IUPAC Name: (3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
• SMILES: CCCCOC[C@H]1OC(c2ccc(Cl)c(CBr)c2)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
• InChI: InChI=1S/C29H48BrClO5/c1-5-9-15-32-21-25-27(33-16-10-6-2)29(35-18-12-8-4)28(34-17-11-7-3)26(36-25)22-13-14-24(31)23(19-22)20-30/h13-14,19,25-29H,5-12,15-18,20-21H2,1-4H3/t25-,26?,27-,28?,29+/m1/s1
• InChIKey: UUMZLBWEDSKKBN-SGHKMDKVSA-N
• XLogP: 8.05
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.06
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?

The IUPAC name of (3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane (CID 70650758) is (3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane.

What is the SMILES notation for (3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?

The canonical SMILES for (3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane is CCCCOC[C@H]1OC(c2ccc(Cl)c(CBr)c2)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.

What is the InChIKey of (3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?

The InChIKey is UUMZLBWEDSKKBN-SGHKMDKVSA-N. The full InChI is InChI=1S/C29H48BrClO5/c1-5-9-15-32-21-25-27(33-16-10-6-2)29(35-18-12-8-4)28(34-17-11-7-3)26(36-25)22-13-14-24(31)23(19-22)20-30/h13-14,19,25-29H,5-12,15-18,20-21H2,1-4H3/t25-,26?,27-,28?,29+/m1/s1.

What are the key properties of (3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane?

(3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane has a molecular weight of 592.06 g/mol, XLogP of 8.05, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R,6R)-2-[3-(bromomethyl)-4-chlorophenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane is sourced from PubChem (CID 70650758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).