methyl (1'R,4R)-6-[[4-bromo-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate

C27H33BrO4 — CID 58380294

About methyl (1'R,4R)-6-[[4-bromo-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate

methyl (1'R,4R)-6-[[4-bromo-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate (PubChem CID 58380294) has the molecular formula C27H33BrO4 and a molecular weight of 501.46 g/mol. Its IUPAC name is methyl (1'R,4R)-6-[[4-bromo-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl (1'R,4R)-6-[[4-bromo-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate
• PubChem CID: 58380294
• Molecular Formula: C27H33BrO4
• Molecular Weight: 501.46 g/mol
• Exact Mass: 500.16
• IUPAC Name: methyl (1'R,4R)-6-[[4-bromo-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@]12CCCc1ccc(OCc3ccc(Br)c([C@H](OC)C(C)(C)C)c3)cc12
• InChI: InChI=1S/C27H33BrO4/c1-26(2,3)24(30-4)20-13-17(8-11-23(20)28)16-32-19-10-9-18-7-6-12-27(21(18)14-19)15-22(27)25(29)31-5/h8-11,13-14,22,24H,6-7,12,15-16H2,1-5H3/t22-,24-,27-/m0/s1
• InChIKey: LSKZFZDBOYXBTQ-DPPGTGKWSA-N
• XLogP: 6.53
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (1'R,4R)-6-[[4-bromo-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate?

The IUPAC name of methyl (1'R,4R)-6-[[4-bromo-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate (CID 58380294) is methyl (1'R,4R)-6-[[4-bromo-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate.

What is the SMILES notation for methyl (1'R,4R)-6-[[4-bromo-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate?

The canonical SMILES for methyl (1'R,4R)-6-[[4-bromo-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate is COC(=O)[C@@H]1C[C@]12CCCc1ccc(OCc3ccc(Br)c([C@H](OC)C(C)(C)C)c3)cc12.

What is the InChIKey of methyl (1'R,4R)-6-[[4-bromo-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate?

The InChIKey is LSKZFZDBOYXBTQ-DPPGTGKWSA-N. The full InChI is InChI=1S/C27H33BrO4/c1-26(2,3)24(30-4)20-13-17(8-11-23(20)28)16-32-19-10-9-18-7-6-12-27(21(18)14-19)15-22(27)25(29)31-5/h8-11,13-14,22,24H,6-7,12,15-16H2,1-5H3/t22-,24-,27-/m0/s1.

What are the key properties of methyl (1'R,4R)-6-[[4-bromo-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate?

methyl (1'R,4R)-6-[[4-bromo-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate has a molecular weight of 501.46 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1'R,4R)-6-[[4-bromo-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 58380294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).