8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one

C27H32O4 — CID 156751551

IUPAC8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one
SMILESCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c2c1C(=O)OC(c1ccccc1)O2
InChIInChI=1S/C27H32O4/c1-5-10-21-17-23(28)22(16-15-19(4)12-9-11-18(2)3)25-24(21)26(29)31-27(30-25)20-13-7-6-8-14-20/h6-8,11,13-15,17,27-28H,5,9-10,12,16H2,1-4H3
InChIKeyOCUQYDQOXRDOOS-UHFFFAOYSA-N
MW420.55 g/mol
LogP6.83
Rot. Bonds8

About 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one

8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one (PubChem CID 156751551) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one
PubChem CID156751551
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one
SMILESCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c2c1C(=O)OC(c1ccccc1)O2
InChIInChI=1S/C27H32O4/c1-5-10-21-17-23(28)22(16-15-19(4)12-9-11-18(2)3)25-24(21)26(29)31-27(30-25)20-13-7-6-8-14-20/h6-8,11,13-15,17,27-28H,5,9-10,12,16H2,1-4H3
InChIKeyOCUQYDQOXRDOOS-UHFFFAOYSA-N
XLogP6.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one with MolForge

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Launch Full Analysis

Related Compounds

8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-methyl-4-oxo-5-pentyl-1,3-benzodioxine-2-carboxylic acid
CID 156751550
4-(1-benzofuran-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-propylbenzene-1,3-diol
CID 167430937
8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162917893
(2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 101480805
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 59444407
8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-phenyl-2,3-dihydrochromen-4-one
CID 87409349
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-ethyl-2,4-dihydroxybenzoic acid
CID 169440142
2-(3,7-dimethylocta-2,6-dienyl)-5-pentyl-4-thiophen-2-ylbenzene-1,3-diol
CID 167430943
4-(1-benzothiophen-2-yl)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
CID 167430906
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 54494857
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474

Frequently Asked Questions

What is the IUPAC name of 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one?
The IUPAC name of 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one (CID 156751551) is 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one?
The canonical SMILES for 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one is CCCc1cc(O)c(CC=C(C)CCC=C(C)C)c2c1C(=O)OC(c1ccccc1)O2.
What is the InChIKey of 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one?
The InChIKey is OCUQYDQOXRDOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4/c1-5-10-21-17-23(28)22(16-15-19(4)12-9-11-18(2)3)25-24(21)26(29)31-27(30-25)20-13-7-6-8-14-20/h6-8,11,13-15,17,27-28H,5,9-10,12,16H2,1-4H3.
What are the key properties of 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one?
8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one has a molecular weight of 420.55 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-2-phenyl-5-propyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 156751551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).