(2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid

C22H30O4 — CID 163142077

IUPAC(2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC(C)=CCCC(C)=CCc1cc(C(=O)O)cc2c1O[C@@H](C(C)(C)O)C2
InChIInChI=1S/C22H30O4/c1-14(2)7-6-8-15(3)9-10-16-11-18(21(23)24)12-17-13-19(22(4,5)25)26-20(16)17/h7,9,11-12,19,25H,6,8,10,13H2,1-5H3,(H,23,24)/t19-/m1/s1
InChIKeyKDOKRXUDHVXOHF-LJQANCHMSA-N
MW358.48 g/mol
LogP4.69
Rot. Bonds7

About (2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid

(2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid (PubChem CID 163142077) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
PubChem CID163142077
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC(C)=CCCC(C)=CCc1cc(C(=O)O)cc2c1O[C@@H](C(C)(C)O)C2
InChIInChI=1S/C22H30O4/c1-14(2)7-6-8-15(3)9-10-16-11-18(21(23)24)12-17-13-19(22(4,5)25)26-20(16)17/h7,9,11-12,19,25H,6,8,10,13H2,1-5H3,(H,23,24)/t19-/m1/s1
InChIKeyKDOKRXUDHVXOHF-LJQANCHMSA-N
XLogP4.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 10383781
(2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 26183469
3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
CID 85102852
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4,5-dihydroxybenzoic acid
CID 25010746
2-(2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 85216379
4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxybenzoic acid
CID 5280776
7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 139588181
7-hydroxy-2-[2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162886636
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide
CID 132934685
[(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone
CID 637876

Frequently Asked Questions

What is the IUPAC name of (2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of (2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid (CID 163142077) is (2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for (2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for (2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid is CC(C)=CCCC(C)=CCc1cc(C(=O)O)cc2c1O[C@@H](C(C)(C)O)C2.
What is the InChIKey of (2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The InChIKey is KDOKRXUDHVXOHF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H30O4/c1-14(2)7-6-8-15(3)9-10-16-11-18(21(23)24)12-17-13-19(22(4,5)25)26-20(16)17/h7,9,11-12,19,25H,6,8,10,13H2,1-5H3,(H,23,24)/t19-/m1/s1.
What are the key properties of (2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
(2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 163142077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).