3-[(1S,3R,4S,6R)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide

C54H55O22P5 — CID 42605339

About 3-[(1S,3R,4S,6R)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide

3-[(1S,3R,4S,6R)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide (PubChem CID 42605339) has the molecular formula C54H55O22P5 and a molecular weight of 1210.88 g/mol. Its IUPAC name is 3-[(1S,3R,4S,6R)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide.

Molecular Properties

• Compound Name: 3-[(1S,3R,4S,6R)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
• PubChem CID: 42605339
• Molecular Formula: C54H55O22P5
• Molecular Weight: 1210.88 g/mol
• Exact Mass: 1210.19
• IUPAC Name: 3-[(1S,3R,4S,6R)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
• SMILES: COc1ccc(COC2[C@@H](OP3(=O)OCc4ccccc4CO3)[C@H](OP3(=O)OCc4ccccc4CO3)C(OP3(=O)OCc4ccccc4CO3)[C@H](OP3(=O)OCc4ccccc4CO3)[C@H]2OP2(=O)OCc3ccccc3CO2)cc1
• InChI: InChI=1S/C54H55O22P5/c1-60-48-24-22-37(23-25-48)26-61-49-50(72-77(55)62-27-38-12-2-3-13-39(38)28-63-77)52(74-79(57)66-31-42-16-6-7-17-43(42)32-67-79)54(76-81(59)70-35-46-20-10-11-21-47(46)36-71-81)53(75-80(58)68-33-44-18-8-9-19-45(44)34-69-80)51(49)73-78(56)64-29-40-14-4-5-15-41(40)30-65-78/h2-25,49-54H,26-36H2,1H3/t49?,50-,51+,52+,53-,54?
• InChIKey: DCPBBNOUVUBCDY-NLWMAHNOSA-N
• XLogP: 12.80
• TPSA: 242.26 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.88
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,4S,6R)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?

The IUPAC name of 3-[(1S,3R,4S,6R)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide (CID 42605339) is 3-[(1S,3R,4S,6R)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide.

What is the SMILES notation for 3-[(1S,3R,4S,6R)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?

The canonical SMILES for 3-[(1S,3R,4S,6R)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide is COc1ccc(COC2[C@@H](OP3(=O)OCc4ccccc4CO3)[C@H](OP3(=O)OCc4ccccc4CO3)C(OP3(=O)OCc4ccccc4CO3)[C@H](OP3(=O)OCc4ccccc4CO3)[C@H]2OP2(=O)OCc3ccccc3CO2)cc1.

What is the InChIKey of 3-[(1S,3R,4S,6R)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?

The InChIKey is DCPBBNOUVUBCDY-NLWMAHNOSA-N. The full InChI is InChI=1S/C54H55O22P5/c1-60-48-24-22-37(23-25-48)26-61-49-50(72-77(55)62-27-38-12-2-3-13-39(38)28-63-77)52(74-79(57)66-31-42-16-6-7-17-43(42)32-67-79)54(76-81(59)70-35-46-20-10-11-21-47(46)36-71-81)53(75-80(58)68-33-44-18-8-9-19-45(44)34-69-80)51(49)73-78(56)64-29-40-14-4-5-15-41(40)30-65-78/h2-25,49-54H,26-36H2,1H3/t49?,50-,51+,52+,53-,54?.

What are the key properties of 3-[(1S,3R,4S,6R)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?

3-[(1S,3R,4S,6R)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide has a molecular weight of 1210.88 g/mol, XLogP of 12.80, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3R,4S,6R)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide is sourced from PubChem (CID 42605339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).