(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine

C46H48NO20P5 — CID 10909307

About (2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine

(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine (PubChem CID 10909307) has the molecular formula C46H48NO20P5 and a molecular weight of 1089.75 g/mol. Its IUPAC name is (2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine.

Molecular Properties

• Compound Name: (2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine
• PubChem CID: 10909307
• Molecular Formula: C46H48NO20P5
• Molecular Weight: 1089.75 g/mol
• Exact Mass: 1089.15
• IUPAC Name: (2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine
• SMILES: NC1[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)C(OP2(=O)OCc3ccccc3CO2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H]1OP1(=O)OCc2ccccc2CO1
• InChI: InChI=1S/C46H48NO20P5/c47-41-42(63-68(48)53-21-31-11-1-2-12-32(31)22-54-68)44(65-70(50)57-25-35-15-5-6-16-36(35)26-58-70)46(67-72(52)61-29-39-19-9-10-20-40(39)30-62-72)45(66-71(51)59-27-37-17-7-8-18-38(37)28-60-71)43(41)64-69(49)55-23-33-13-3-4-14-34(33)24-56-69/h1-20,41-46H,21-30,47H2/t41?,42-,43+,44-,45-,46?/m0/s1
• InChIKey: GCFONYVYUJWTSR-WRHGFOJSSA-N
• XLogP: 10.53
• TPSA: 249.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.75
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine?

The IUPAC name of (2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine (CID 10909307) is (2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine.

What is the SMILES notation for (2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine?

The canonical SMILES for (2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine is NC1[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)C(OP2(=O)OCc3ccccc3CO2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@H]1OP1(=O)OCc2ccccc2CO1.

What is the InChIKey of (2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine?

The InChIKey is GCFONYVYUJWTSR-WRHGFOJSSA-N. The full InChI is InChI=1S/C46H48NO20P5/c47-41-42(63-68(48)53-21-31-11-1-2-12-32(31)22-54-68)44(65-70(50)57-25-35-15-5-6-16-36(35)26-58-70)46(67-72(52)61-29-39-19-9-10-20-40(39)30-62-72)45(66-71(51)59-27-37-17-7-8-18-38(37)28-60-71)43(41)64-69(49)55-23-33-13-3-4-14-34(33)24-56-69/h1-20,41-46H,21-30,47H2/t41?,42-,43+,44-,45-,46?/m0/s1.

What are the key properties of (2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine?

(2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine has a molecular weight of 1089.75 g/mol, XLogP of 10.53, 10 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5S,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine is sourced from PubChem (CID 10909307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).