[(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate

C30H52O14 — CID 14729633

About [(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate

[(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate (PubChem CID 14729633) has the molecular formula C30H52O14 and a molecular weight of 636.73 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate
• PubChem CID: 14729633
• Molecular Formula: C30H52O14
• Molecular Weight: 636.73 g/mol
• Exact Mass: 636.34
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate
• SMILES: CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
• InChI: InChI=1S/C30H52O14/c1-6-7-8-9-10-11-12-13-21(33)39-15-20-24(41-27(37)17(2)3)25(42-28(38)18(4)5)23(35)29(40-20)44-30(16-32)26(36)22(34)19(14-31)43-30/h17-20,22-26,29,31-32,34-36H,6-16H2,1-5H3/t19-,20-,22-,23-,24-,25-,26+,29-,30+/m1/s1
• InChIKey: NKOBOSIXRKXGKX-IFOBXIMTSA-N
• XLogP: 0.71
• TPSA: 207.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.73
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 [(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate (CID 14729633) is [(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate.

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

The canonical SMILES for [(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate is CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.

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

The InChIKey is NKOBOSIXRKXGKX-IFOBXIMTSA-N. The full InChI is InChI=1S/C30H52O14/c1-6-7-8-9-10-11-12-13-21(33)39-15-20-24(41-27(37)17(2)3)25(42-28(38)18(4)5)23(35)29(40-20)44-30(16-32)26(36)22(34)19(14-31)43-30/h17-20,22-26,29,31-32,34-36H,6-16H2,1-5H3/t19-,20-,22-,23-,24-,25-,26+,29-,30+/m1/s1.

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

[(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate has a molecular weight of 636.73 g/mol, XLogP of 0.71, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate is sourced from PubChem (CID 14729633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).