(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-bromo-4-(2-ethoxyethoxy)-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene

C54H51BrO8 — CID 102113014

About (2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-bromo-4-(2-ethoxyethoxy)-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene

(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-bromo-4-(2-ethoxyethoxy)-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene (PubChem CID 102113014) has the molecular formula C54H51BrO8 and a molecular weight of 907.90 g/mol. Its IUPAC name is (2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-bromo-4-(2-ethoxyethoxy)-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene.

Molecular Properties

• Compound Name: (2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-bromo-4-(2-ethoxyethoxy)-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene
• PubChem CID: 102113014
• Molecular Formula: C54H51BrO8
• Molecular Weight: 907.90 g/mol
• Exact Mass: 906.28
• IUPAC Name: (2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-bromo-4-(2-ethoxyethoxy)-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene
• SMILES: CCOCCO[C@H]1c2c(OCc3ccccc3)cc(OCc3ccccc3)c(Br)c2O[C@H](c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C54H51BrO8/c1-2-56-30-31-57-53-49-47(60-36-41-22-12-5-13-23-41)33-48(61-37-42-24-14-6-15-25-42)50(55)52(49)63-51(54(53)62-38-43-26-16-7-17-27-43)44-28-29-45(58-34-39-18-8-3-9-19-39)46(32-44)59-35-40-20-10-4-11-21-40/h3-29,32-33,51,53-54H,2,30-31,34-38H2,1H3/t51-,53+,54+/m1/s1
• InChIKey: SXLGNXDFVUOULV-CVSPOACLSA-N
• XLogP: 12.58
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.90
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-bromo-4-(2-ethoxyethoxy)-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene?

The IUPAC name of (2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-bromo-4-(2-ethoxyethoxy)-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene (CID 102113014) is (2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-bromo-4-(2-ethoxyethoxy)-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene.

What is the SMILES notation for (2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-bromo-4-(2-ethoxyethoxy)-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene?

The canonical SMILES for (2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-bromo-4-(2-ethoxyethoxy)-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene is CCOCCO[C@H]1c2c(OCc3ccccc3)cc(OCc3ccccc3)c(Br)c2O[C@H](c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)[C@@H]1OCc1ccccc1.

What is the InChIKey of (2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-bromo-4-(2-ethoxyethoxy)-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene?

The InChIKey is SXLGNXDFVUOULV-CVSPOACLSA-N. The full InChI is InChI=1S/C54H51BrO8/c1-2-56-30-31-57-53-49-47(60-36-41-22-12-5-13-23-41)33-48(61-37-42-24-14-6-15-25-42)50(55)52(49)63-51(54(53)62-38-43-26-16-7-17-27-43)44-28-29-45(58-34-39-18-8-3-9-19-39)46(32-44)59-35-40-20-10-4-11-21-40/h3-29,32-33,51,53-54H,2,30-31,34-38H2,1H3/t51-,53+,54+/m1/s1.

What are the key properties of (2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-bromo-4-(2-ethoxyethoxy)-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene?

(2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-bromo-4-(2-ethoxyethoxy)-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene has a molecular weight of 907.90 g/mol, XLogP of 12.58, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-2-[3,4-bis(phenylmethoxy)phenyl]-8-bromo-4-(2-ethoxyethoxy)-3,5,7-tris(phenylmethoxy)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 102113014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).