19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid

C47H80O4 — CID 54102460

About 19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid

19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid (PubChem CID 54102460) has the molecular formula C47H80O4 and a molecular weight of 709.15 g/mol. Its IUPAC name is 19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid.

Molecular Properties

• Compound Name: 19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid
• PubChem CID: 54102460
• Molecular Formula: C47H80O4
• Molecular Weight: 709.15 g/mol
• Exact Mass: 708.61
• IUPAC Name: 19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid
• SMILES: Cc1c(C)c2c(c(CCCCCCC=CCC=CCCCCCCCC(=O)O)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
• InChI: InChI=1S/C47H80O4/c1-37(2)27-24-28-38(3)29-25-30-39(4)31-26-35-47(7)36-34-43-42(45(50)40(5)41(6)46(43)51-47)32-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-33-44(48)49/h9-12,37-39,50H,8,13-36H2,1-7H3,(H,48,49)/t38-,39-,47-/m1/s1
• InChIKey: NBLRTWYAWHRWCM-NOQSEHCASA-N
• XLogP: 14.34
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 29
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.15
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid?

The IUPAC name of 19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid (CID 54102460) is 19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid.

What is the SMILES notation for 19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid?

The canonical SMILES for 19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid is Cc1c(C)c2c(c(CCCCCCC=CCC=CCCCCCCCC(=O)O)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.

What is the InChIKey of 19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid?

The InChIKey is NBLRTWYAWHRWCM-NOQSEHCASA-N. The full InChI is InChI=1S/C47H80O4/c1-37(2)27-24-28-38(3)29-25-30-39(4)31-26-35-47(7)36-34-43-42(45(50)40(5)41(6)46(43)51-47)32-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-33-44(48)49/h9-12,37-39,50H,8,13-36H2,1-7H3,(H,48,49)/t38-,39-,47-/m1/s1.

What are the key properties of 19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid?

19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid has a molecular weight of 709.15 g/mol, XLogP of 14.34, 29 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]nonadeca-9,12-dienoic acid is sourced from PubChem (CID 54102460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).