4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one

C19H28O6 — CID 54724812

IUPAC4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one
SMILESC/C=C(\C)[C@@H](O)[C@@H](C)/C=C/[C@@H](O)[C@@H](C)[C@@H](O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C19H28O6/c1-5-11(2)19(24)12(3)6-7-16(21)13(4)17(22)10-15-8-14(20)9-18(23)25-15/h5-9,12-13,16-17,19-22,24H,10H2,1-4H3/b7-6+,11-5+/t12-,13+,16+,17-,19+/m0/s1
InChIKeyWJVBLCWQPWWRIY-UQVGUJNUSA-N
MW352.43 g/mol
LogP1.77
Rot. Bonds8

About 4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one

4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one (PubChem CID 54724812) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one
PubChem CID54724812
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one
SMILESC/C=C(\C)[C@@H](O)[C@@H](C)/C=C/[C@@H](O)[C@@H](C)[C@@H](O)Cc1cc(O)cc(=O)o1
InChIInChI=1S/C19H28O6/c1-5-11(2)19(24)12(3)6-7-16(21)13(4)17(22)10-15-8-14(20)9-18(23)25-15/h5-9,12-13,16-17,19-22,24H,10H2,1-4H3/b7-6+,11-5+/t12-,13+,16+,17-,19+/m0/s1
InChIKeyWJVBLCWQPWWRIY-UQVGUJNUSA-N
XLogP1.77
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one (CID 54724812) is 4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one is C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/[C@@H](O)[C@@H](C)[C@@H](O)Cc1cc(O)cc(=O)o1.
What is the InChIKey of 4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one?
The InChIKey is WJVBLCWQPWWRIY-UQVGUJNUSA-N. The full InChI is InChI=1S/C19H28O6/c1-5-11(2)19(24)12(3)6-7-16(21)13(4)17(22)10-15-8-14(20)9-18(23)25-15/h5-9,12-13,16-17,19-22,24H,10H2,1-4H3/b7-6+,11-5+/t12-,13+,16+,17-,19+/m0/s1.
What are the key properties of 4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one?
4-hydroxy-6-[(2S,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one has a molecular weight of 352.43 g/mol, XLogP of 1.77, 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,3S,4R,5E,7S,8S,9E)-2,4,8-trihydroxy-3,7,9-trimethylundeca-5,9-dienyl]pyran-2-one is sourced from PubChem (CID 54724812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).