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

C46H48NO20P5 — CID 11083674

IUPAC(2S,3R,5R,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine
SMILESNC1[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H](OP2(=O)OCc3ccccc3CO2)C(OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)[C@H]1OP1(=O)OCc2ccccc2CO1
InChIInChI=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?/m1/s1
InChIKeyGCFONYVYUJWTSR-BMTVKYJXSA-N
MW1089.75 g/mol
LogP10.53
Rot. Bonds10

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

(2S,3R,5R,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine (PubChem CID 11083674) has the molecular formula C46H48NO20P5 and a molecular weight of 1089.75 g/mol. Its IUPAC name is (2S,3R,5R,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,3R,5R,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine
PubChem CID11083674
Molecular FormulaC46H48NO20P5
Molecular Weight1089.75 g/mol
Exact Mass1089.15
IUPAC Name(2S,3R,5R,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine
SMILESNC1[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H](OP2(=O)OCc3ccccc3CO2)C(OP2(=O)OCc3ccccc3CO2)[C@H](OP2(=O)OCc3ccccc3CO2)[C@H]1OP1(=O)OCc2ccccc2CO1
InChIInChI=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?/m1/s1
InChIKeyGCFONYVYUJWTSR-BMTVKYJXSA-N
XLogP10.53
TPSA249.82 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.75
LogP ≤ 510.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,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,3R,5R,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine (CID 11083674) is (2S,3R,5R,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,3R,5R,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,3R,5R,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,3R,5R,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-BMTVKYJXSA-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?/m1/s1.
What are the key properties of (2S,3R,5R,6R)-2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]cyclohexan-1-amine?
(2S,3R,5R,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,3R,5R,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 11083674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).