(5R)-3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.5.0.05,10]nonadecane-6,7,8,9,15,16,17,19-octol

C13H24O16P2 — CID 143685478

About (5R)-3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.5.0.05,10]nonadecane-6,7,8,9,15,16,17,19-octol

(5R)-3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.5.0.05,10]nonadecane-6,7,8,9,15,16,17,19-octol (PubChem CID 143685478) has the molecular formula C13H24O16P2 and a molecular weight of 498.27 g/mol. Its IUPAC name is (5R)-3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.5.0.05,10]nonadecane-6,7,8,9,15,16,17,19-octol.

Molecular Properties

• Compound Name: (5R)-3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.5.0.05,10]nonadecane-6,7,8,9,15,16,17,19-octol
• PubChem CID: 143685478
• Molecular Formula: C13H24O16P2
• Molecular Weight: 498.27 g/mol
• Exact Mass: 498.05
• IUPAC Name: (5R)-3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.5.0.05,10]nonadecane-6,7,8,9,15,16,17,19-octol
• SMILES: O=P1(O)OC2C(O)C(O)C(O)CC(O)C2OP(=O)(O)O[C@@H]2C(O)C(O)C(O)C(O)C2O1
• InChI: InChI=1S/C13H24O16P2/c14-2-1-3(15)10-11(7(19)4(2)16)27-31(24,25)29-13-9(21)6(18)5(17)8(20)12(13)28-30(22,23)26-10/h2-21H,1H2,(H,22,23)(H,24,25)/t2?,3?,4?,5?,6?,7?,8?,9?,10?,11?,12-,13?/m1/s1
• InChIKey: MMWGENSVXVIDDU-KGZOKLRASA-N
• XLogP: -4.95
• TPSA: 273.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	498.27
LogP ≤ 5	-4.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.5.0.05,10]nonadecane-6,7,8,9,15,16,17,19-octol?

The IUPAC name of (5R)-3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.5.0.05,10]nonadecane-6,7,8,9,15,16,17,19-octol (CID 143685478) is (5R)-3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.5.0.05,10]nonadecane-6,7,8,9,15,16,17,19-octol.

What is the SMILES notation for (5R)-3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.5.0.05,10]nonadecane-6,7,8,9,15,16,17,19-octol?

The canonical SMILES for (5R)-3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.5.0.05,10]nonadecane-6,7,8,9,15,16,17,19-octol is O=P1(O)OC2C(O)C(O)C(O)CC(O)C2OP(=O)(O)O[C@@H]2C(O)C(O)C(O)C(O)C2O1.

What is the InChIKey of (5R)-3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.5.0.05,10]nonadecane-6,7,8,9,15,16,17,19-octol?

The InChIKey is MMWGENSVXVIDDU-KGZOKLRASA-N. The full InChI is InChI=1S/C13H24O16P2/c14-2-1-3(15)10-11(7(19)4(2)16)27-31(24,25)29-13-9(21)6(18)5(17)8(20)12(13)28-30(22,23)26-10/h2-21H,1H2,(H,22,23)(H,24,25)/t2?,3?,4?,5?,6?,7?,8?,9?,10?,11?,12-,13?/m1/s1.

What are the key properties of (5R)-3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.5.0.05,10]nonadecane-6,7,8,9,15,16,17,19-octol?

(5R)-3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.5.0.05,10]nonadecane-6,7,8,9,15,16,17,19-octol has a molecular weight of 498.27 g/mol, XLogP of -4.95, 0 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3,12-dihydroxy-3,12-dioxo-2,4,11,13-tetraoxa-3λ5,12λ5-diphosphatricyclo[12.5.0.05,10]nonadecane-6,7,8,9,15,16,17,19-octol is sourced from PubChem (CID 143685478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).