[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

C46H68NO10+ — CID 169012699

About [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (PubChem CID 169012699) has the molecular formula C46H68NO10+ and a molecular weight of 795.05 g/mol. Its IUPAC name is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
• PubChem CID: 169012699
• Molecular Formula: C46H68NO10+
• Molecular Weight: 795.05 g/mol
• Exact Mass: 794.48
• IUPAC Name: [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
• SMILES: CC(=O)OCC1OC([n+]2cccc(C(=O)Oc3c(C)c(C)c4c(c3C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O4)c2)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C46H68NO10/c1-28(2)16-12-17-29(3)18-13-19-30(4)20-14-23-46(11)24-22-38-33(7)40(31(5)32(6)41(38)57-46)56-45(51)37-21-15-25-47(26-37)44-43(54-36(10)50)42(53-35(9)49)39(55-44)27-52-34(8)48/h15,21,25-26,28-30,39,42-44H,12-14,16-20,22-24,27H2,1-11H3/q+1/t29-,30-,39?,42?,43?,44?,46-/m1/s1
• InChIKey: BZXDTCDPXGLADF-WBAPINNDSA-N
• XLogP: 8.97
• TPSA: 127.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.05
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

The IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (CID 169012699) is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.

What is the SMILES notation for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

The canonical SMILES for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is CC(=O)OCC1OC([n+]2cccc(C(=O)Oc3c(C)c(C)c4c(c3C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O4)c2)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

The InChIKey is BZXDTCDPXGLADF-WBAPINNDSA-N. The full InChI is InChI=1S/C46H68NO10/c1-28(2)16-12-17-29(3)18-13-19-30(4)20-14-23-46(11)24-22-38-33(7)40(31(5)32(6)41(38)57-46)56-45(51)37-21-15-25-47(26-37)44-43(54-36(10)50)42(53-35(9)49)39(55-44)27-52-34(8)48/h15,21,25-26,28-30,39,42-44H,12-14,16-20,22-24,27H2,1-11H3/q+1/t29-,30-,39?,42?,43?,44?,46-/m1/s1.

What are the key properties of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate has a molecular weight of 795.05 g/mol, XLogP of 8.97, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 1-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 169012699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).