(2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid

C22H30O4 — CID 26183469

IUPAC(2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC(C)=CCC[C@](C)(O)[C@H]1Cc2cc(C(=O)O)cc(CC=C(C)C)c2O1
InChIInChI=1S/C22H30O4/c1-14(2)7-6-10-22(5,25)19-13-17-12-18(21(23)24)11-16(20(17)26-19)9-8-15(3)4/h7-8,11-12,19,25H,6,9-10,13H2,1-5H3,(H,23,24)/t19-,22+/m1/s1
InChIKeyGZLIPAFSJXROEC-KNQAVFIVSA-N
MW358.48 g/mol
LogP4.69
Rot. Bonds7

About (2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid

(2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid (PubChem CID 26183469) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
PubChem CID26183469
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC(C)=CCC[C@](C)(O)[C@H]1Cc2cc(C(=O)O)cc(CC=C(C)C)c2O1
InChIInChI=1S/C22H30O4/c1-14(2)7-6-10-22(5,25)19-13-17-12-18(21(23)24)11-16(20(17)26-19)9-8-15(3)4/h7-8,11-12,19,25H,6,9-10,13H2,1-5H3,(H,23,24)/t19-,22+/m1/s1
InChIKeyGZLIPAFSJXROEC-KNQAVFIVSA-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'}

Analyze (2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid with MolForge

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Launch Full Analysis

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)-7-(3,7-dimethylocta-2,6-dienyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 163142077
2-(2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 85216379
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
3-[(2S,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid
CID 26183455
3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
CID 85102852
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
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
3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 162893339
ethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide
CID 143058470
(3S)-8-benzoyl-3-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 86765189
(1S,3S,8R,10R)-8-benzoyl-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-9,9-dimethyl-6,10-bis(3-methylbut-2-enyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
CID 162942321

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of (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) is (2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for (2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for (2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid is CC(C)=CCC[C@](C)(O)[C@H]1Cc2cc(C(=O)O)cc(CC=C(C)C)c2O1.
What is the InChIKey of (2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The InChIKey is GZLIPAFSJXROEC-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H30O4/c1-14(2)7-6-10-22(5,25)19-13-17-12-18(21(23)24)11-16(20(17)26-19)9-8-15(3)4/h7-8,11-12,19,25H,6,9-10,13H2,1-5H3,(H,23,24)/t19-,22+/m1/s1.
What are the key properties of (2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
(2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-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)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 26183469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).