5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid

C28H52O9 — CID 71143707

About 5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid

5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid (PubChem CID 71143707) has the molecular formula C28H52O9 and a molecular weight of 532.72 g/mol. Its IUPAC name is 5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid.

Molecular Properties

• Compound Name: 5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
• PubChem CID: 71143707
• Molecular Formula: C28H52O9
• Molecular Weight: 532.72 g/mol
• Exact Mass: 532.36
• IUPAC Name: 5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid
• SMILES: CCCCCCCCCC(O)C(C(=O)O)C(=O)CC(O)CCCCCCCC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C28H52O9/c1-3-4-5-6-7-10-13-16-21(30)24(28(35)36)22(31)18-20(29)15-12-9-8-11-14-17-23-26(33)27(34)25(32)19(2)37-23/h19-21,23-27,29-30,32-34H,3-18H2,1-2H3,(H,35,36)/t19-,20?,21?,23?,24?,25-,26-,27+/m0/s1
• InChIKey: DRCRXLWYURDVMN-DPMHJRMBSA-N
• XLogP: 3.11
• TPSA: 164.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.72
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid?

The IUPAC name of 5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid (CID 71143707) is 5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid.

What is the SMILES notation for 5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid?

The canonical SMILES for 5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid is CCCCCCCCCC(O)C(C(=O)O)C(=O)CC(O)CCCCCCCC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of 5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid?

The InChIKey is DRCRXLWYURDVMN-DPMHJRMBSA-N. The full InChI is InChI=1S/C28H52O9/c1-3-4-5-6-7-10-13-16-21(30)24(28(35)36)22(31)18-20(29)15-12-9-8-11-14-17-23-26(33)27(34)25(32)19(2)37-23/h19-21,23-27,29-30,32-34H,3-18H2,1-2H3,(H,35,36)/t19-,20?,21?,23?,24?,25-,26-,27+/m0/s1.

What are the key properties of 5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid?

5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid has a molecular weight of 532.72 g/mol, XLogP of 3.11, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-(1-hydroxydecyl)-3-oxo-12-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]dodecanoic acid is sourced from PubChem (CID 71143707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).