(1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C27H34BBrO4 — CID 134904360

About (1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 134904360) has the molecular formula C27H34BBrO4 and a molecular weight of 513.28 g/mol. Its IUPAC name is (1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

• Compound Name: (1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
• PubChem CID: 134904360
• Molecular Formula: C27H34BBrO4
• Molecular Weight: 513.28 g/mol
• Exact Mass: 512.17
• IUPAC Name: (1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
• SMILES: COc1ccc(COC[C@H](c2ccccc2)[C@@H](Br)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
• InChI: InChI=1S/C27H34BBrO4/c1-26(2)20-14-23(26)27(3)24(15-20)32-28(33-27)25(29)22(19-8-6-5-7-9-19)17-31-16-18-10-12-21(30-4)13-11-18/h5-13,20,22-25H,14-17H2,1-4H3/t20-,22+,23-,24+,25+,27-/m0/s1
• InChIKey: NLPOSWPJZUMXBL-BSLLKSJESA-N
• XLogP: 6.03
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.28
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?

The IUPAC name of (1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 134904360) is (1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

What is the SMILES notation for (1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?

The canonical SMILES for (1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is COc1ccc(COC[C@H](c2ccccc2)[C@@H](Br)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1.

What is the InChIKey of (1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?

The InChIKey is NLPOSWPJZUMXBL-BSLLKSJESA-N. The full InChI is InChI=1S/C27H34BBrO4/c1-26(2)20-14-23(26)27(3)24(15-20)32-28(33-27)25(29)22(19-8-6-5-7-9-19)17-31-16-18-10-12-21(30-4)13-11-18/h5-13,20,22-25H,14-17H2,1-4H3/t20-,22+,23-,24+,25+,27-/m0/s1.

What are the key properties of (1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?

(1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 513.28 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 134904360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).