3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid

C104H192O36 — CID 163429661

About 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid

3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid (PubChem CID 163429661) has the molecular formula C104H192O36 and a molecular weight of 2018.64 g/mol. Its IUPAC name is 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid
• PubChem CID: 163429661
• Molecular Formula: C104H192O36
• Molecular Weight: 2018.64 g/mol
• Exact Mass: 2017.32
• IUPAC Name: 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid
• SMILES: CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O.CCCCCCC[C@@H](CC(=O)O)OC(=O)C[C@@H](CCCCCCC)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O.CCCCCCC[C@@H](CC(=O)O)OC(=O)C[C@H](CCCCCCC)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O.CCCCCCC[C@H](CC(=O)O)OC(=O)C[C@H](CCCCCCC)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O
• InChI: InChI=1S/4C26H48O9/c4*1-4-6-8-10-12-14-19(16-21(27)28)34-22(29)17-20(15-13-11-9-7-5-2)35-26-25(32)24(31)23(30)18(3)33-26/h4*18-20,23-26,30-32H,4-17H2,1-3H3,(H,27,28)/t18?,19?,20?,23-,24-,25?,26-;18?,19-,20+,23+,24+,25?,26+;18?,19-,20+,23-,24-,25?,26-;18?,19-,20-,23-,24-,25?,26-/m0100/s1
• InChIKey: APKHGMLKTNQPRL-MVNZIZSNSA-N
• XLogP: 14.79
• TPSA: 571.00 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 76
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2018.64
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid?

The IUPAC name of 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid (CID 163429661) is 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid.

What is the SMILES notation for 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid?

The canonical SMILES for 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid is CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O.CCCCCCC[C@@H](CC(=O)O)OC(=O)C[C@@H](CCCCCCC)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O.CCCCCCC[C@@H](CC(=O)O)OC(=O)C[C@H](CCCCCCC)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O.CCCCCCC[C@H](CC(=O)O)OC(=O)C[C@H](CCCCCCC)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O.

What is the InChIKey of 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid?

The InChIKey is APKHGMLKTNQPRL-MVNZIZSNSA-N. The full InChI is InChI=1S/4C26H48O9/c4*1-4-6-8-10-12-14-19(16-21(27)28)34-22(29)17-20(15-13-11-9-7-5-2)35-26-25(32)24(31)23(30)18(3)33-26/h4*18-20,23-26,30-32H,4-17H2,1-3H3,(H,27,28)/t18?,19?,20?,23-,24-,25?,26-;18?,19-,20+,23+,24+,25?,26+;18?,19-,20+,23-,24-,25?,26-;18?,19-,20-,23-,24-,25?,26-/m0100/s1.

What are the key properties of 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid?

3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid has a molecular weight of 2018.64 g/mol, XLogP of 14.79, 76 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid is sourced from PubChem (CID 163429661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).