(1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde

C25H26O5 — CID 177385306

IUPAC(1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde
SMILESCC(C)=CC[C@]12C/C=C(/C)COc3cccc(C=O)c3/C(O)=C(\C(=O)C=C1C)C2=O
InChIInChI=1S/C25H26O5/c1-15(2)8-10-25-11-9-16(3)14-30-20-7-5-6-18(13-26)21(20)23(28)22(24(25)29)19(27)12-17(25)4/h5-9,12-13,28H,10-11,14H2,1-4H3/b16-9-,23-22-/t25-/m0/s1
InChIKeyQUJTZZOLLMVPJC-YAZAKJDXSA-N
MW406.48 g/mol
LogP4.94
Rot. Bonds3

About (1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde

(1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde (PubChem CID 177385306) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is (1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde.

Molecular Properties

Compound Name(1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde
PubChem CID177385306
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name(1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde
SMILESCC(C)=CC[C@]12C/C=C(/C)COc3cccc(C=O)c3/C(O)=C(\C(=O)C=C1C)C2=O
InChIInChI=1S/C25H26O5/c1-15(2)8-10-25-11-9-16(3)14-30-20-7-5-6-18(13-26)21(20)23(28)22(24(25)29)19(27)12-17(25)4/h5-9,12-13,28H,10-11,14H2,1-4H3/b16-9-,23-22-/t25-/m0/s1
InChIKeyQUJTZZOLLMVPJC-YAZAKJDXSA-N
XLogP4.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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3-Butoxyphthalic acid
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Frequently Asked Questions

What is the IUPAC name of (1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde?
The IUPAC name of (1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde (CID 177385306) is (1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde.
What is the SMILES notation for (1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde?
The canonical SMILES for (1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde is CC(C)=CC[C@]12C/C=C(/C)COc3cccc(C=O)c3/C(O)=C(\C(=O)C=C1C)C2=O.
What is the InChIKey of (1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde?
The InChIKey is QUJTZZOLLMVPJC-YAZAKJDXSA-N. The full InChI is InChI=1S/C25H26O5/c1-15(2)8-10-25-11-9-16(3)14-30-20-7-5-6-18(13-26)21(20)23(28)22(24(25)29)19(27)12-17(25)4/h5-9,12-13,28H,10-11,14H2,1-4H3/b16-9-,23-22-/t25-/m0/s1.
What are the key properties of (1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde?
(1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde has a molecular weight of 406.48 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde is sourced from PubChem (CID 177385306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).