6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate

C14H22O9 — CID 102010566

IUPAC6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate
SMILESC=COC(=O)CCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C14H22O9/c1-2-22-11(18)5-3-4-6-12(19)23-8-10(17)14(21)13(20)9(16)7-15/h2,7,9-10,13-14,16-17,20-21H,1,3-6,8H2/t9-,10+,13+,14+/m0/s1
InChIKeyNICADIMECUHBOX-GZZJDILISA-N
MW334.32 g/mol
LogP-1.58
Rot. Bonds12

About 6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate

6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate (PubChem CID 102010566) has the molecular formula C14H22O9 and a molecular weight of 334.32 g/mol. Its IUPAC name is 6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate.

Molecular Properties

Compound Name6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate
PubChem CID102010566
Molecular FormulaC14H22O9
Molecular Weight334.32 g/mol
Exact Mass334.13
IUPAC Name6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate
SMILESC=COC(=O)CCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C14H22O9/c1-2-22-11(18)5-3-4-6-12(19)23-8-10(17)14(21)13(20)9(16)7-15/h2,7,9-10,13-14,16-17,20-21H,1,3-6,8H2/t9-,10+,13+,14+/m0/s1
InChIKeyNICADIMECUHBOX-GZZJDILISA-N
XLogP-1.58
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexadecanoate
CID 101152395
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] octadecanoate
CID 88664091
bis(ethenyl) hexanedioate
CID 19997
[(2R,3S,4R)-2,3,4-trihydroxy-5-oxopentyl] octadec-9-enoate
CID 173415992
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate
CID 87133992
10-O-ethenyl 1-O-prop-2-enyl decanedioate
CID 87433585
butanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] propanoate
CID 87698654
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 2-oxopropanoate
CID 22871600
acetic acid;bis(ethenyl) dodecanedioate
CID 174577990
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] (3S)-3,4-dihydroxy-2-methylidenebutanoate
CID 163029223
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxonon-8-enyl] octadecanoate
CID 121411478

Frequently Asked Questions

What is the IUPAC name of 6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate?
The IUPAC name of 6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate (CID 102010566) is 6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate.
What is the SMILES notation for 6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate?
The canonical SMILES for 6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate is C=COC(=O)CCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of 6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate?
The InChIKey is NICADIMECUHBOX-GZZJDILISA-N. The full InChI is InChI=1S/C14H22O9/c1-2-22-11(18)5-3-4-6-12(19)23-8-10(17)14(21)13(20)9(16)7-15/h2,7,9-10,13-14,16-17,20-21H,1,3-6,8H2/t9-,10+,13+,14+/m0/s1.
What are the key properties of 6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate?
6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate has a molecular weight of 334.32 g/mol, XLogP of -1.58, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethenyl 1-O-[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hexanedioate is sourced from PubChem (CID 102010566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).