4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one

C18H26O6 — CID 163194222

IUPAC4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one
SMILESC/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H](O)C[C@H](O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C18H26O6/c1-4-11(2)18(23)12(3)5-6-13(19)7-14(20)8-16-9-15(21)10-17(22)24-16/h4-6,9-10,12-14,18-21,23H,7-8H2,1-3H3/b6-5+,11-4+/t12-,13-,14-,18-/m0/s1
InChIKeyOPFJLTUTGMXQDY-VHPQGISRSA-N
MW338.40 g/mol
LogP1.52
Rot. Bonds8

About 4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one

4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one (PubChem CID 163194222) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one
PubChem CID163194222
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one
SMILESC/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H](O)C[C@H](O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C18H26O6/c1-4-11(2)18(23)12(3)5-6-13(19)7-14(20)8-16-9-15(21)10-17(22)24-16/h4-6,9-10,12-14,18-21,23H,7-8H2,1-3H3/b6-5+,11-4+/t12-,13-,14-,18-/m0/s1
InChIKeyOPFJLTUTGMXQDY-VHPQGISRSA-N
XLogP1.52
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one (CID 163194222) is 4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one is C/C=C(\C)[C@H](O)[C@@H](C)/C=C/[C@H](O)C[C@H](O)Cc1cc(O)cc(=O)o1.
What is the InChIKey of 4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one?
The InChIKey is OPFJLTUTGMXQDY-VHPQGISRSA-N. The full InChI is InChI=1S/C18H26O6/c1-4-11(2)18(23)12(3)5-6-13(19)7-14(20)8-16-9-15(21)10-17(22)24-16/h4-6,9-10,12-14,18-21,23H,7-8H2,1-3H3/b6-5+,11-4+/t12-,13-,14-,18-/m0/s1.
What are the key properties of 4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one?
4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one has a molecular weight of 338.40 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(2S,4R,5E,7S,8R,9E)-2,4,8-trihydroxy-7,9-dimethylundeca-5,9-dienyl]pyran-2-one is sourced from PubChem (CID 163194222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).