cyclohexyl [4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] carbonate;[2-methoxy-6-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] methyl carbonate;[4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] propan-2-yl carbonate;[2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] 3-acetyloxy-2,2-dimethylpropanoate

C79H94N4O42P8 — CID 162042367

About cyclohexyl [4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] carbonate;[2-methoxy-6-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] methyl carbonate;[4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] propan-2-yl carbonate;[2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] 3-acetyloxy-2,2-dimethylpropanoate

cyclohexyl [4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] carbonate;[2-methoxy-6-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] methyl carbonate;[4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] propan-2-yl carbonate;[2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] 3-acetyloxy-2,2-dimethylpropanoate (PubChem CID 162042367) has the molecular formula C79H94N4O42P8 and a molecular weight of 2019.40 g/mol. Its IUPAC name is cyclohexyl [4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] carbonate;[2-methoxy-6-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] methyl carbonate;[4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] propan-2-yl carbonate;[2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] 3-acetyloxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: cyclohexyl [4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] carbonate;[2-methoxy-6-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] methyl carbonate;[4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] propan-2-yl carbonate;[2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] 3-acetyloxy-2,2-dimethylpropanoate
• PubChem CID: 162042367
• Molecular Formula: C79H94N4O42P8
• Molecular Weight: 2019.40 g/mol
• Exact Mass: 2018.32
• IUPAC Name: cyclohexyl [4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] carbonate;[2-methoxy-6-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] methyl carbonate;[4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] propan-2-yl carbonate;[2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] 3-acetyloxy-2,2-dimethylpropanoate
• SMILES: CC(=O)OCC(C)(C)C(=O)Oc1ccccc1C1OP(=O)(O)C(O)(Cc2cccnc2)P(=O)(O)O1.COC(=O)Oc1c(OC)cccc1C1OP(=O)(O)C(O)(Cc2cccnc2)P(=O)(O)O1.Cc1ccc(OC(=O)OC(C)C)c(C2OP(=O)(O)C(O)(Cc3cccnc3)P(=O)(O)O2)c1.Cc1ccc(OC(=O)OC2CCCCC2)c(C2OP(=O)(O)C(O)(Cc3cccnc3)P(=O)(O)O2)c1
• InChI: InChI=1S/C22H27NO10P2.C21H25NO11P2.C19H23NO10P2.C17H19NO11P2/c1-15-9-10-19(31-21(24)30-17-7-3-2-4-8-17)18(12-15)20-32-34(26,27)22(25,35(28,29)33-20)13-16-6-5-11-23-14-16;1-14(23)30-13-20(2,3)19(24)31-17-9-5-4-8-16(17)18-32-34(26,27)21(25,35(28,29)33-18)11-15-7-6-10-22-12-15;1-12(2)27-18(21)28-16-7-6-13(3)9-15(16)17-29-31(23,24)19(22,32(25,26)30-17)10-14-5-4-8-20-11-14;1-25-13-7-3-6-12(14(13)27-16(19)26-2)15-28-30(21,22)17(20,31(23,24)29-15)9-11-5-4-8-18-10-11/h5-6,9-12,14,17,20,25H,2-4,7-8,13H2,1H3,(H,26,27)(H,28,29);4-10,12,18,25H,11,13H2,1-3H3,(H,26,27)(H,28,29);4-9,11-12,17,22H,10H2,1-3H3,(H,23,24)(H,25,26);3-8,10,15,20H,9H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: YXLHOKAPRKSAKD-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 673.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2019.40
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl [4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] carbonate;[2-methoxy-6-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] methyl carbonate;[4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] propan-2-yl carbonate;[2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] 3-acetyloxy-2,2-dimethylpropanoate?

The IUPAC name of cyclohexyl [4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] carbonate;[2-methoxy-6-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] methyl carbonate;[4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] propan-2-yl carbonate;[2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] 3-acetyloxy-2,2-dimethylpropanoate (CID 162042367) is cyclohexyl [4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] carbonate;[2-methoxy-6-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] methyl carbonate;[4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] propan-2-yl carbonate;[2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] 3-acetyloxy-2,2-dimethylpropanoate.

What is the SMILES notation for cyclohexyl [4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] carbonate;[2-methoxy-6-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] methyl carbonate;[4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] propan-2-yl carbonate;[2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] 3-acetyloxy-2,2-dimethylpropanoate?

The canonical SMILES for cyclohexyl [4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] carbonate;[2-methoxy-6-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] methyl carbonate;[4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] propan-2-yl carbonate;[2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] 3-acetyloxy-2,2-dimethylpropanoate is CC(=O)OCC(C)(C)C(=O)Oc1ccccc1C1OP(=O)(O)C(O)(Cc2cccnc2)P(=O)(O)O1.COC(=O)Oc1c(OC)cccc1C1OP(=O)(O)C(O)(Cc2cccnc2)P(=O)(O)O1.Cc1ccc(OC(=O)OC(C)C)c(C2OP(=O)(O)C(O)(Cc3cccnc3)P(=O)(O)O2)c1.Cc1ccc(OC(=O)OC2CCCCC2)c(C2OP(=O)(O)C(O)(Cc3cccnc3)P(=O)(O)O2)c1.

What is the InChIKey of cyclohexyl [4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] carbonate;[2-methoxy-6-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] methyl carbonate;[4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] propan-2-yl carbonate;[2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] 3-acetyloxy-2,2-dimethylpropanoate?

The InChIKey is YXLHOKAPRKSAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO10P2.C21H25NO11P2.C19H23NO10P2.C17H19NO11P2/c1-15-9-10-19(31-21(24)30-17-7-3-2-4-8-17)18(12-15)20-32-34(26,27)22(25,35(28,29)33-20)13-16-6-5-11-23-14-16;1-14(23)30-13-20(2,3)19(24)31-17-9-5-4-8-16(17)18-32-34(26,27)21(25,35(28,29)33-18)11-15-7-6-10-22-12-15;1-12(2)27-18(21)28-16-7-6-13(3)9-15(16)17-29-31(23,24)19(22,32(25,26)30-17)10-14-5-4-8-20-11-14;1-25-13-7-3-6-12(14(13)27-16(19)26-2)15-28-30(21,22)17(20,31(23,24)29-15)9-11-5-4-8-18-10-11/h5-6,9-12,14,17,20,25H,2-4,7-8,13H2,1H3,(H,26,27)(H,28,29);4-10,12,18,25H,11,13H2,1-3H3,(H,26,27)(H,28,29);4-9,11-12,17,22H,10H2,1-3H3,(H,23,24)(H,25,26);3-8,10,15,20H,9H2,1-2H3,(H,21,22)(H,23,24).

What are the key properties of cyclohexyl [4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] carbonate;[2-methoxy-6-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] methyl carbonate;[4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] propan-2-yl carbonate;[2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] 3-acetyloxy-2,2-dimethylpropanoate?

cyclohexyl [4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] carbonate;[2-methoxy-6-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] methyl carbonate;[4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] propan-2-yl carbonate;[2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] 3-acetyloxy-2,2-dimethylpropanoate has a molecular weight of 2019.40 g/mol, XLogP of 13.58, 22 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl [4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] carbonate;[2-methoxy-6-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] methyl carbonate;[4-methyl-2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] propan-2-yl carbonate;[2-[2,3,4-trihydroxy-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,5,2λ5,4λ5-dioxadiphosphinan-6-yl]phenyl] 3-acetyloxy-2,2-dimethylpropanoate is sourced from PubChem (CID 162042367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).