3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one

C15H18O5 — CID 146682651

IUPAC3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C([C@@H](/C=C\[C@H](O)CO)/C=C/C=C/C)=C1O
InChIInChI=1S/C15H18O5/c1-3-4-5-6-11(7-8-12(17)9-16)13-14(18)10(2)20-15(13)19/h3-8,11-12,16-18H,2,9H2,1H3/b4-3+,6-5+,8-7-/t11-,12+/m1/s1
InChIKeyQULCESNEBMHBMM-ZIEXSGFDSA-N
MW278.30 g/mol
LogP1.53
Rot. Bonds6

About 3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one

3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one (PubChem CID 146682651) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one
PubChem CID146682651
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C([C@@H](/C=C\[C@H](O)CO)/C=C/C=C/C)=C1O
InChIInChI=1S/C15H18O5/c1-3-4-5-6-11(7-8-12(17)9-16)13-14(18)10(2)20-15(13)19/h3-8,11-12,16-18H,2,9H2,1H3/b4-3+,6-5+,8-7-/t11-,12+/m1/s1
InChIKeyQULCESNEBMHBMM-ZIEXSGFDSA-N
XLogP1.53
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one?
The IUPAC name of 3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one (CID 146682651) is 3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one.
What is the SMILES notation for 3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one?
The canonical SMILES for 3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one is C=C1OC(=O)C([C@@H](/C=C\[C@H](O)CO)/C=C/C=C/C)=C1O.
What is the InChIKey of 3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one?
The InChIKey is QULCESNEBMHBMM-ZIEXSGFDSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-4-5-6-11(7-8-12(17)9-16)13-14(18)10(2)20-15(13)19/h3-8,11-12,16-18H,2,9H2,1H3/b4-3+,6-5+,8-7-/t11-,12+/m1/s1.
What are the key properties of 3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one?
3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one has a molecular weight of 278.30 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3Z,5R,6E,8E)-1,2-dihydroxydeca-3,6,8-trien-5-yl]-4-hydroxy-5-methylidenefuran-2-one is sourced from PubChem (CID 146682651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).