9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid

C18H30O9 — CID 139794771

IUPAC9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid
SMILESC=CC(CCCCCCCC(=O)O)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C18H30O9/c1-2-12(8-6-4-3-5-7-9-15(22)23)18(26)27-11-14(21)17(25)16(24)13(20)10-19/h2,10,12-14,16-17,20-21,24-25H,1,3-9,11H2,(H,22,23)/t12?,13-,14+,16+,17+/m0/s1
InChIKeyGQPLKKXMIFRNOA-NTADBXQRSA-N
MW390.43 g/mol
LogP-0.21
Rot. Bonds16

About 9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid

9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid (PubChem CID 139794771) has the molecular formula C18H30O9 and a molecular weight of 390.43 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid
PubChem CID139794771
Molecular FormulaC18H30O9
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid
SMILESC=CC(CCCCCCCC(=O)O)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C18H30O9/c1-2-12(8-6-4-3-5-7-9-15(22)23)18(26)27-11-14(21)17(25)16(24)13(20)10-19/h2,10,12-14,16-17,20-21,24-25H,1,3-9,11H2,(H,22,23)/t12?,13-,14+,16+,17+/m0/s1
InChIKeyGQPLKKXMIFRNOA-NTADBXQRSA-N
XLogP-0.21
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid?
The IUPAC name of 9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid (CID 139794771) is 9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid?
The canonical SMILES for 9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid is C=CC(CCCCCCCC(=O)O)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of 9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid?
The InChIKey is GQPLKKXMIFRNOA-NTADBXQRSA-N. The full InChI is InChI=1S/C18H30O9/c1-2-12(8-6-4-3-5-7-9-15(22)23)18(26)27-11-14(21)17(25)16(24)13(20)10-19/h2,10,12-14,16-17,20-21,24-25H,1,3-9,11H2,(H,22,23)/t12?,13-,14+,16+,17+/m0/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid?
9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid has a molecular weight of 390.43 g/mol, XLogP of -0.21, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]carbonylundec-10-enoic acid is sourced from PubChem (CID 139794771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).