(6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione

C26H36O6 — CID 155539016

IUPAC(6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione
SMILESCC(=O)Cc1cc(O)cc(O)c1CC(C)C(=O)C(C)C(=O)/C(C)=C/C(C)=C/C(C)C(C)O
InChIInChI=1S/C26H36O6/c1-14(8-15(2)20(7)28)9-16(3)25(31)19(6)26(32)17(4)10-23-21(11-18(5)27)12-22(29)13-24(23)30/h8-9,12-13,15,17,19-20,28-30H,10-11H2,1-7H3/b14-8+,16-9+
InChIKeyOKDIRXPPBVQCFV-JTHWEQIXSA-N
MW444.57 g/mol
LogP4.09
Rot. Bonds11

About (6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione

(6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione (PubChem CID 155539016) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is (6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione.

Molecular Properties

Compound Name(6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione
PubChem CID155539016
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name(6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione
SMILESCC(=O)Cc1cc(O)cc(O)c1CC(C)C(=O)C(C)C(=O)/C(C)=C/C(C)=C/C(C)C(C)O
InChIInChI=1S/C26H36O6/c1-14(8-15(2)20(7)28)9-16(3)25(31)19(6)26(32)17(4)10-23-21(11-18(5)27)12-22(29)13-24(23)30/h8-9,12-13,15,17,19-20,28-30H,10-11H2,1-7H3/b14-8+,16-9+
InChIKeyOKDIRXPPBVQCFV-JTHWEQIXSA-N
XLogP4.09
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione?
The IUPAC name of (6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione (CID 155539016) is (6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione.
What is the SMILES notation for (6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione?
The canonical SMILES for (6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione is CC(=O)Cc1cc(O)cc(O)c1CC(C)C(=O)C(C)C(=O)/C(C)=C/C(C)=C/C(C)C(C)O.
What is the InChIKey of (6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione?
The InChIKey is OKDIRXPPBVQCFV-JTHWEQIXSA-N. The full InChI is InChI=1S/C26H36O6/c1-14(8-15(2)20(7)28)9-16(3)25(31)19(6)26(32)17(4)10-23-21(11-18(5)27)12-22(29)13-24(23)30/h8-9,12-13,15,17,19-20,28-30H,10-11H2,1-7H3/b14-8+,16-9+.
What are the key properties of (6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione?
(6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione has a molecular weight of 444.57 g/mol, XLogP of 4.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E)-1-[2,4-dihydroxy-6-(2-oxopropyl)phenyl]-11-hydroxy-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione is sourced from PubChem (CID 155539016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).