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

C27H36O3 — CID 10341422

IUPAC(2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/[C@@H]1C[C@]1(C)c1cc(CC2CCCCC2)c2c(c1)C(C)(C)CO2)=C\C(=O)O
InChIInChI=1S/C27H36O3/c1-18(12-24(28)29)10-11-21-16-27(21,4)22-14-20(13-19-8-6-5-7-9-19)25-23(15-22)26(2,3)17-30-25/h10-12,14-15,19,21H,5-9,13,16-17H2,1-4H3,(H,28,29)/b11-10+,18-12+/t21-,27+/m1/s1
InChIKeyHDFGXLBPANXHLD-VKQVDORASA-N
MW408.58 g/mol
LogP6.34
Rot. Bonds6

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

(2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 10341422) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is (2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
PubChem CID10341422
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name(2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/[C@@H]1C[C@]1(C)c1cc(CC2CCCCC2)c2c(c1)C(C)(C)CO2)=C\C(=O)O
InChIInChI=1S/C27H36O3/c1-18(12-24(28)29)10-11-21-16-27(21,4)22-14-20(13-19-8-6-5-7-9-19)25-23(15-22)26(2,3)17-30-25/h10-12,14-15,19,21H,5-9,13,16-17H2,1-4H3,(H,28,29)/b11-10+,18-12+/t21-,27+/m1/s1
InChIKeyHDFGXLBPANXHLD-VKQVDORASA-N
XLogP6.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.34
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'}

Analyze (2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid with MolForge

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Related Compounds

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
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-[7-(2,6-dimethylphenyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 22731333
(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)-5-[2-(3,5-dimethylphenyl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 21348175
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 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
5-[(1S,2R,3R)-3-(methoxymethyl)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylpenta-2,4-dienoic acid
CID 91277290
1,3-ditert-butyl-5-[(1S,2S)-1-methyl-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene
CID 59860922
1,3-ditert-butyl-5-[(1S)-1-methyl-2-[(3E)-3-methylpenta-1,3-dienyl]cyclopropyl]benzene
CID 54461340
5-(7-cyclohexyl-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
CID 72509008

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (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) is (2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid is CC(/C=C/[C@@H]1C[C@]1(C)c1cc(CC2CCCCC2)c2c(c1)C(C)(C)CO2)=C\C(=O)O.
What is the InChIKey of (2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is HDFGXLBPANXHLD-VKQVDORASA-N. The full InChI is InChI=1S/C27H36O3/c1-18(12-24(28)29)10-11-21-16-27(21,4)22-14-20(13-19-8-6-5-7-9-19)25-23(15-22)26(2,3)17-30-25/h10-12,14-15,19,21H,5-9,13,16-17H2,1-4H3,(H,28,29)/b11-10+,18-12+/t21-,27+/m1/s1.
What are the key properties of (2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 408.58 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1S,2S)-2-[7-(cyclohexylmethyl)-3,3-dimethyl-2H-1-benzofuran-5-yl]-2-methylcyclopropyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 10341422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).