5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one

C22H34O5 — CID 11773355

IUPAC5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one
SMILESCC1=C(C[C@H](O)/C=C\C=C\[C@@H](C)[C@@H](O)/C(C)=C/CC(C)C)OC(C)(O)C1=O
InChIInChI=1S/C22H34O5/c1-14(2)11-12-16(4)20(24)15(3)9-7-8-10-18(23)13-19-17(5)21(25)22(6,26)27-19/h7-10,12,14-15,18,20,23-24,26H,11,13H2,1-6H3/b9-7+,10-8-,16-12+/t15-,18-,20-,22?/m1/s1
InChIKeyAQQYZHDRTDSOER-LYKBUVKOSA-N
MW378.51 g/mol
LogP3.42
Rot. Bonds9

About 5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one

5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one (PubChem CID 11773355) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one.

Molecular Properties

Compound Name5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one
PubChem CID11773355
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one
SMILESCC1=C(C[C@H](O)/C=C\C=C\[C@@H](C)[C@@H](O)/C(C)=C/CC(C)C)OC(C)(O)C1=O
InChIInChI=1S/C22H34O5/c1-14(2)11-12-16(4)20(24)15(3)9-7-8-10-18(23)13-19-17(5)21(25)22(6,26)27-19/h7-10,12,14-15,18,20,23-24,26H,11,13H2,1-6H3/b9-7+,10-8-,16-12+/t15-,18-,20-,22?/m1/s1
InChIKeyAQQYZHDRTDSOER-LYKBUVKOSA-N
XLogP3.42
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.42
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 5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one?
The IUPAC name of 5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one (CID 11773355) is 5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one.
What is the SMILES notation for 5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one?
The canonical SMILES for 5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one is CC1=C(C[C@H](O)/C=C\C=C\[C@@H](C)[C@@H](O)/C(C)=C/CC(C)C)OC(C)(O)C1=O.
What is the InChIKey of 5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one?
The InChIKey is AQQYZHDRTDSOER-LYKBUVKOSA-N. The full InChI is InChI=1S/C22H34O5/c1-14(2)11-12-16(4)20(24)15(3)9-7-8-10-18(23)13-19-17(5)21(25)22(6,26)27-19/h7-10,12,14-15,18,20,23-24,26H,11,13H2,1-6H3/b9-7+,10-8-,16-12+/t15-,18-,20-,22?/m1/s1.
What are the key properties of 5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one?
5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one has a molecular weight of 378.51 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trienyl]-2-hydroxy-2,4-dimethylfuran-3-one is sourced from PubChem (CID 11773355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).