[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate

C28H48O14 — CID 131841552

About [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate

[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate (PubChem CID 131841552) has the molecular formula C28H48O14 and a molecular weight of 608.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate
• PubChem CID: 131841552
• Molecular Formula: C28H48O14
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.30
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate
• SMILES: CCC(C)C(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)CC)[C@@H]1OC(=O)CCC(C)C
• InChI: InChI=1S/C28H48O14/c1-7-15(5)25(35)39-21-18(12-30)37-27(42-28(13-31)24(34)20(33)17(11-29)41-28)23(40-26(36)16(6)8-2)22(21)38-19(32)10-9-14(3)4/h14-18,20-24,27,29-31,33-34H,7-13H2,1-6H3/t15?,16?,17-,18-,20-,21-,22+,23-,24+,27-,28+/m1/s1
• InChIKey: FODZPEXOKQMZLX-LTOLBOEQSA-N
• XLogP: -0.21
• TPSA: 207.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate (CID 131841552) is [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate is CCC(C)C(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)CC)[C@@H]1OC(=O)CCC(C)C.

What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate?

The InChIKey is FODZPEXOKQMZLX-LTOLBOEQSA-N. The full InChI is InChI=1S/C28H48O14/c1-7-15(5)25(35)39-21-18(12-30)37-27(42-28(13-31)24(34)20(33)17(11-29)41-28)23(40-26(36)16(6)8-2)22(21)38-19(32)10-9-14(3)4/h14-18,20-24,27,29-31,33-34H,7-13H2,1-6H3/t15?,16?,17-,18-,20-,21-,22+,23-,24+,27-,28+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate?

[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate has a molecular weight of 608.68 g/mol, XLogP of -0.21, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(2-methylbutanoyloxy)oxan-4-yl] 4-methylpentanoate is sourced from PubChem (CID 131841552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).