3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid

C24H38O5 — CID 90001613

About 3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid

3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid (PubChem CID 90001613) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid
• PubChem CID: 90001613
• Molecular Formula: C24H38O5
• Molecular Weight: 406.56 g/mol
• Exact Mass: 406.27
• IUPAC Name: 3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H](CCC(=O)O)[C@H]2CO
• InChI: InChI=1S/C24H38O5/c1-6-7-8-9-12-23(2,3)16-13-19(26)22-17(15-25)18(10-11-21(27)28)24(4,5)29-20(22)14-16/h13-14,17-18,25-26H,6-12,15H2,1-5H3,(H,27,28)/t17-,18-/m1/s1
• InChIKey: HJMNQQXEECLHNG-QZTJIDSGSA-N
• XLogP: 5.37
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.56
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid?

The IUPAC name of 3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid (CID 90001613) is 3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid?

The canonical SMILES for 3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H](CCC(=O)O)[C@H]2CO.

What is the InChIKey of 3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid?

The InChIKey is HJMNQQXEECLHNG-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H38O5/c1-6-7-8-9-12-23(2,3)16-13-19(26)22-17(15-25)18(10-11-21(27)28)24(4,5)29-20(22)14-16/h13-14,17-18,25-26H,6-12,15H2,1-5H3,(H,27,28)/t17-,18-/m1/s1.

What are the key properties of 3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid?

3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid has a molecular weight of 406.56 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-5-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-7-(2-methyloctan-2-yl)-3,4-dihydrochromen-3-yl]propanoic acid is sourced from PubChem (CID 90001613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).