[(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate

C27H35ClO7 — CID 118052711

About [(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate

[(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate (PubChem CID 118052711) has the molecular formula C27H35ClO7 and a molecular weight of 507.02 g/mol. Its IUPAC name is [(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
• PubChem CID: 118052711
• Molecular Formula: C27H35ClO7
• Molecular Weight: 507.02 g/mol
• Exact Mass: 506.21
• IUPAC Name: [(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
• SMILES: COC[C@H](COc1ccc(C(C)(C)c2ccc(OC[C@@H](CCl)OC(C)=O)c(C)c2)cc1)OC(C)=O
• InChI: InChI=1S/C27H35ClO7/c1-18-13-22(9-12-26(18)33-16-24(14-28)34-19(2)29)27(4,5)21-7-10-23(11-8-21)32-17-25(15-31-6)35-20(3)30/h7-13,24-25H,14-17H2,1-6H3/t24-,25-/m1/s1
• InChIKey: NECSHGRUKJVFID-JWQCQUIFSA-N
• XLogP: 4.83
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.02
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate?

The IUPAC name of [(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate (CID 118052711) is [(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate.

What is the SMILES notation for [(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate?

The canonical SMILES for [(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate is COC[C@H](COc1ccc(C(C)(C)c2ccc(OC[C@@H](CCl)OC(C)=O)c(C)c2)cc1)OC(C)=O.

What is the InChIKey of [(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate?

The InChIKey is NECSHGRUKJVFID-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H35ClO7/c1-18-13-22(9-12-26(18)33-16-24(14-28)34-19(2)29)27(4,5)21-7-10-23(11-8-21)32-17-25(15-31-6)35-20(3)30/h7-13,24-25H,14-17H2,1-6H3/t24-,25-/m1/s1.

What are the key properties of [(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate?

[(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate has a molecular weight of 507.02 g/mol, XLogP of 4.83, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate is sourced from PubChem (CID 118052711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).