6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate

C15H24O9 — CID 102185269

IUPAC6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate
SMILESC=COC(=O)CCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H24O9/c1-3-22-10(16)6-4-5-7-11(17)23-8-9-12(18)13(19)14(20)15(21-2)24-9/h3,9,12-15,18-20H,1,4-8H2,2H3/t9-,12-,13+,14-,15+/m1/s1
InChIKeyFYYQNHCIXFHTIF-CEVLRCNZSA-N
MW348.35 g/mol
LogP-0.77
Rot. Bonds9

About 6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate

6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate (PubChem CID 102185269) has the molecular formula C15H24O9 and a molecular weight of 348.35 g/mol. Its IUPAC name is 6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate.

Molecular Properties

Compound Name6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate
PubChem CID102185269
Molecular FormulaC15H24O9
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate
SMILESC=COC(=O)CCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H24O9/c1-3-22-10(16)6-4-5-7-11(17)23-8-9-12(18)13(19)14(20)15(21-2)24-9/h3,9,12-15,18-20H,1,4-8H2,2H3/t9-,12-,13+,14-,15+/m1/s1
InChIKeyFYYQNHCIXFHTIF-CEVLRCNZSA-N
XLogP-0.77
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl undec-10-enoate
CID 11726043
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 102410329
4-O-ethenyl 1-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 101332396
[(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate
CID 140851051
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650128
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650121
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970

Frequently Asked Questions

What is the IUPAC name of 6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate?
The IUPAC name of 6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate (CID 102185269) is 6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate.
What is the SMILES notation for 6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate?
The canonical SMILES for 6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate is C=COC(=O)CCCCC(=O)OC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate?
The InChIKey is FYYQNHCIXFHTIF-CEVLRCNZSA-N. The full InChI is InChI=1S/C15H24O9/c1-3-22-10(16)6-4-5-7-11(17)23-8-9-12(18)13(19)14(20)15(21-2)24-9/h3,9,12-15,18-20H,1,4-8H2,2H3/t9-,12-,13+,14-,15+/m1/s1.
What are the key properties of 6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate?
6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate has a molecular weight of 348.35 g/mol, XLogP of -0.77, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethenyl 1-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] hexanedioate is sourced from PubChem (CID 102185269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).