[(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate

C27H46O16P2 — CID 157113260

About [(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate

[(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate (PubChem CID 157113260) has the molecular formula C27H46O16P2 and a molecular weight of 688.60 g/mol. Its IUPAC name is [(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
• PubChem CID: 157113260
• Molecular Formula: C27H46O16P2
• Molecular Weight: 688.60 g/mol
• Exact Mass: 688.23
• IUPAC Name: [(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
• SMILES: CC(C)OCC12COC([C@@H](C)O1)[C@@H]2OP(=O)(O)OCC12COC([C@@H](C)O1)[C@@H]2OP(=O)(O)OCC12COC([C@@H](C)O1)[C@@H]2OC(C)C
• InChI: InChI=1S/C27H46O16P2/c1-14(2)32-8-25-9-34-20(17(6)39-25)23(25)42-45(30,31)37-13-27-11-35-21(18(7)41-27)24(27)43-44(28,29)36-12-26-10-33-19(16(5)40-26)22(26)38-15(3)4/h14-24H,8-13H2,1-7H3,(H,28,29)(H,30,31)/t16-,17-,18-,19?,20?,21?,22+,23+,24+,25?,26?,27?/m1/s1
• InChIKey: LXQBMFCMTSRXPB-PVKPVPNXSA-N
• XLogP: 1.88
• TPSA: 185.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.60
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
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 [(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate?

The IUPAC name of [(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate (CID 157113260) is [(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate.

What is the SMILES notation for [(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate?

The canonical SMILES for [(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate is CC(C)OCC12COC([C@@H](C)O1)[C@@H]2OP(=O)(O)OCC12COC([C@@H](C)O1)[C@@H]2OP(=O)(O)OCC12COC([C@@H](C)O1)[C@@H]2OC(C)C.

What is the InChIKey of [(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate?

The InChIKey is LXQBMFCMTSRXPB-PVKPVPNXSA-N. The full InChI is InChI=1S/C27H46O16P2/c1-14(2)32-8-25-9-34-20(17(6)39-25)23(25)42-45(30,31)37-13-27-11-35-21(18(7)41-27)24(27)43-44(28,29)36-12-26-10-33-19(16(5)40-26)22(26)38-15(3)4/h14-24H,8-13H2,1-7H3,(H,28,29)(H,30,31)/t16-,17-,18-,19?,20?,21?,22+,23+,24+,25?,26?,27?/m1/s1.

What are the key properties of [(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate?

[(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate has a molecular weight of 688.60 g/mol, XLogP of 1.88, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,7S)-7-[hydroxy-[[(3R,7S)-3-methyl-7-propan-2-yloxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy]phosphoryl]oxy-3-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl [(3R,7S)-3-methyl-1-(propan-2-yloxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate is sourced from PubChem (CID 157113260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).