9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid

C26H45ClO9 — CID 135391012

About 9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid

9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid (PubChem CID 135391012) has the molecular formula C26H45ClO9 and a molecular weight of 537.09 g/mol. Its IUPAC name is 9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid.

Molecular Properties

• Compound Name: 9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
• PubChem CID: 135391012
• Molecular Formula: C26H45ClO9
• Molecular Weight: 537.09 g/mol
• Exact Mass: 536.28
• IUPAC Name: 9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
• SMILES: C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](CC(O)C(Cl)C(C)C(C)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C26H45ClO9/c1-16(13-23(32)35-11-9-7-5-4-6-8-10-22(30)31)12-21-26(34)25(33)19(15-36-21)14-20(29)24(27)17(2)18(3)28/h13,17-21,24-26,28-29,33-34H,4-12,14-15H2,1-3H3,(H,30,31)/b16-13+/t17?,18?,19-,20?,21-,24?,25+,26-/m0/s1
• InChIKey: XJXYEEDNRCGGMO-KJOJXFELSA-N
• XLogP: 2.79
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.09
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?

The IUPAC name of 9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid (CID 135391012) is 9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid.

What is the SMILES notation for 9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?

The canonical SMILES for 9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid is C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](CC(O)C(Cl)C(C)C(C)O)[C@@H](O)[C@H]1O.

What is the InChIKey of 9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?

The InChIKey is XJXYEEDNRCGGMO-KJOJXFELSA-N. The full InChI is InChI=1S/C26H45ClO9/c1-16(13-23(32)35-11-9-7-5-4-6-8-10-22(30)31)12-21-26(34)25(33)19(15-36-21)14-20(29)24(27)17(2)18(3)28/h13,17-21,24-26,28-29,33-34H,4-12,14-15H2,1-3H3,(H,30,31)/b16-13+/t17?,18?,19-,20?,21-,24?,25+,26-/m0/s1.

What are the key properties of 9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid?

9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid has a molecular weight of 537.09 g/mol, XLogP of 2.79, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid is sourced from PubChem (CID 135391012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).