4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one

C24H32O8 — CID 162968004

IUPAC4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one
SMILESCC(C)=CCCC(C)=CCc1c(OC2OC(CO)C(O)C(O)C2O)ccc2c1CC(=O)O2
InChIInChI=1S/C24H32O8/c1-13(2)5-4-6-14(3)7-8-15-16-11-20(26)30-18(16)10-9-17(15)31-24-23(29)22(28)21(27)19(12-25)32-24/h5,7,9-10,19,21-25,27-29H,4,6,8,11-12H2,1-3H3
InChIKeyMAGXMRMOYJEEHN-UHFFFAOYSA-N
MW448.51 g/mol
LogP1.56
Rot. Bonds8

About 4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one

4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one (PubChem CID 162968004) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is 4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one
PubChem CID162968004
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one
SMILESCC(C)=CCCC(C)=CCc1c(OC2OC(CO)C(O)C(O)C2O)ccc2c1CC(=O)O2
InChIInChI=1S/C24H32O8/c1-13(2)5-4-6-14(3)7-8-15-16-11-20(26)30-18(16)10-9-17(15)31-24-23(29)22(28)21(27)19(12-25)32-24/h5,7,9-10,19,21-25,27-29H,4,6,8,11-12H2,1-3H3
InChIKeyMAGXMRMOYJEEHN-UHFFFAOYSA-N
XLogP1.56
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one
CID 56681180
1-[3-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 85134319
8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 46173917
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol
CID 11078329
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
CID 18688995
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 57230831
methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate
CID 163019498
1-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 162986936
3-ethoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 22841405
[(2R,3R,4R,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-[4-hydroxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenoxy]oxan-4-yl] acetate
CID 163109162
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(6R,10R,14R,18R,22S,26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,26,30,34-tetraene-6,10,14,18,22-pentol
CID 124871371

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one?
The IUPAC name of 4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one (CID 162968004) is 4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one.
What is the SMILES notation for 4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one?
The canonical SMILES for 4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one is CC(C)=CCCC(C)=CCc1c(OC2OC(CO)C(O)C(O)C2O)ccc2c1CC(=O)O2.
What is the InChIKey of 4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one?
The InChIKey is MAGXMRMOYJEEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O8/c1-13(2)5-4-6-14(3)7-8-15-16-11-20(26)30-18(16)10-9-17(15)31-24-23(29)22(28)21(27)19(12-25)32-24/h5,7,9-10,19,21-25,27-29H,4,6,8,11-12H2,1-3H3.
What are the key properties of 4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one?
4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one has a molecular weight of 448.51 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethylocta-2,6-dienyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-1-benzofuran-2-one is sourced from PubChem (CID 162968004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).