10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate

C24H42O13 — CID 11376109

About 10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate

10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate (PubChem CID 11376109) has the molecular formula C24H42O13 and a molecular weight of 538.59 g/mol. Its IUPAC name is 10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate.

Molecular Properties

• Compound Name: 10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate
• PubChem CID: 11376109
• Molecular Formula: C24H42O13
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.26
• IUPAC Name: 10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate
• SMILES: C=COC(=O)CCCCCCCCC(=O)OC[C@@H](O)[C@H](C[C@@H](O)CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C24H42O13/c1-2-34-19(29)9-7-5-3-4-6-8-10-20(30)35-14-16(28)17(11-15(27)12-25)36-24-23(33)22(32)21(31)18(13-26)37-24/h2,15-18,21-28,31-33H,1,3-14H2/t15-,16-,17+,18-,21+,22+,23-,24-/m1/s1
• InChIKey: KUHROWXKKXZJSH-NOZDTBFJSA-N
• XLogP: -1.37
• TPSA: 212.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate?

The IUPAC name of 10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate (CID 11376109) is 10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate.

What is the SMILES notation for 10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate?

The canonical SMILES for 10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate is C=COC(=O)CCCCCCCCC(=O)OC[C@@H](O)[C@H](C[C@@H](O)CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate?

The InChIKey is KUHROWXKKXZJSH-NOZDTBFJSA-N. The full InChI is InChI=1S/C24H42O13/c1-2-34-19(29)9-7-5-3-4-6-8-10-20(30)35-14-16(28)17(11-15(27)12-25)36-24-23(33)22(32)21(31)18(13-26)37-24/h2,15-18,21-28,31-33H,1,3-14H2/t15-,16-,17+,18-,21+,22+,23-,24-/m1/s1.

What are the key properties of 10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate?

10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate has a molecular weight of 538.59 g/mol, XLogP of -1.37, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate is sourced from PubChem (CID 11376109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).