5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid

C23H30O3 — CID 91371261

IUPAC5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(C=C[C@@H]1C[C@]1(C)c1cc(C(C)C)c2c(c1)C(C)(C)CO2)=CC(=O)O
InChIInChI=1S/C23H30O3/c1-14(2)18-10-17(11-19-21(18)26-13-22(19,4)5)23(6)12-16(23)8-7-15(3)9-20(24)25/h7-11,14,16H,12-13H2,1-6H3,(H,24,25)/t16-,23+/m1/s1
InChIKeyYDUOMMOHRNAYTO-MWTRTKDXSA-N
MW354.49 g/mol
LogP5.34
Rot. Bonds5

About 5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid

5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 91371261) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
PubChem CID91371261
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(C=C[C@@H]1C[C@]1(C)c1cc(C(C)C)c2c(c1)C(C)(C)CO2)=CC(=O)O
InChIInChI=1S/C23H30O3/c1-14(2)18-10-17(11-19-21(18)26-13-22(19,4)5)23(6)12-16(23)8-7-15(3)9-20(24)25/h7-11,14,16H,12-13H2,1-6H3,(H,24,25)/t16-,23+/m1/s1
InChIKeyYDUOMMOHRNAYTO-MWTRTKDXSA-N
XLogP5.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-5-[2-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 22731333
(2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 10341422
5-[(1S)-2-[7-(2-heptylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 90930803
(2E,4E)-5-[2-(3,5-dimethylphenyl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 21348175
(4E)-3-methyl-5-[(1S,2S)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]penta-2,4-dienoic acid
CID 155293178
(2E,4E)-3-methyl-5-[(2R)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]penta-2,4-dienoic acid
CID 143447931
ethyl (2E,4E)-5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
CID 10092175
ethyl (2E,4E)-5-[(1S,2S)-2-(7-hexyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
CID 10320172
ethyl 5-[(1S,2S)-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
CID 90710029
(2E,4E)-5-[(2S)-2-(1-acetyl-4,4,6-trimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 54126366
[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;(3E,5E)-4-methyl-6-[2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]hexa-3,5-dien-2-one;bis(propan-2-ol);titanium
CID 159001938
ethyl 5-[(1S,2S)-2-(4,4-dimethyl-2-oxo-1-propan-2-yl-3H-quinolin-6-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
CID 57034409

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid (CID 91371261) is 5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid is CC(C=C[C@@H]1C[C@]1(C)c1cc(C(C)C)c2c(c1)C(C)(C)CO2)=CC(=O)O.
What is the InChIKey of 5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is YDUOMMOHRNAYTO-MWTRTKDXSA-N. The full InChI is InChI=1S/C23H30O3/c1-14(2)18-10-17(11-19-21(18)26-13-22(19,4)5)23(6)12-16(23)8-7-15(3)9-20(24)25/h7-11,14,16H,12-13H2,1-6H3,(H,24,25)/t16-,23+/m1/s1.
What are the key properties of 5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 354.49 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S)-2-(3,3-dimethyl-7-propan-2-yl-2H-1-benzofuran-5-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 91371261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).