(2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one

C26H42O4 — CID 10047654

IUPAC(2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
SMILESCCCCCCCCCCCCC[C@@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-20-23(28)21-26(29-24)19-18-25(30-26)16-14-22(27)15-17-25/h14-17,23-24,28H,2-13,18-21H2,1H3/t23-,24+,26-/m0/s1
InChIKeyUAFRNLHPKTXIOW-GSLIJJQTSA-N
MW418.62 g/mol
LogP6.17
Rot. Bonds12

About (2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one

(2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one (PubChem CID 10047654) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one.

Molecular Properties

Compound Name(2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
PubChem CID10047654
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
SMILESCCCCCCCCCCCCC[C@@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-20-23(28)21-26(29-24)19-18-25(30-26)16-14-22(27)15-17-25/h14-17,23-24,28H,2-13,18-21H2,1H3/t23-,24+,26-/m0/s1
InChIKeyUAFRNLHPKTXIOW-GSLIJJQTSA-N
XLogP6.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one?
The IUPAC name of (2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one (CID 10047654) is (2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one.
What is the SMILES notation for (2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one?
The canonical SMILES for (2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one is CCCCCCCCCCCCC[C@@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1.
What is the InChIKey of (2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one?
The InChIKey is UAFRNLHPKTXIOW-GSLIJJQTSA-N. The full InChI is InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-20-23(28)21-26(29-24)19-18-25(30-26)16-14-22(27)15-17-25/h14-17,23-24,28H,2-13,18-21H2,1H3/t23-,24+,26-/m0/s1.
What are the key properties of (2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one?
(2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one has a molecular weight of 418.62 g/mol, XLogP of 6.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one is sourced from PubChem (CID 10047654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).