ethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate

C26H36O3 — CID 173224395

IUPACethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=C[C@@H]1C[C@]1(C)C1Oc2c(C(C)(C)C)cccc2C1(C)C
InChIInChI=1S/C26H36O3/c1-9-28-21(27)15-17(2)13-14-18-16-26(18,8)23-25(6,7)20-12-10-11-19(22(20)29-23)24(3,4)5/h10-15,18,23H,9,16H2,1-8H3/t18-,23?,26+/m1/s1
InChIKeyHSYSOGLMIAZIAI-IAGVYGDFSA-N
MW396.57 g/mol
LogP6.11
Rot. Bonds5

About ethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate

ethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate (PubChem CID 173224395) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is ethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
PubChem CID173224395
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Nameethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=C[C@@H]1C[C@]1(C)C1Oc2c(C(C)(C)C)cccc2C1(C)C
InChIInChI=1S/C26H36O3/c1-9-28-21(27)15-17(2)13-14-18-16-26(18,8)23-25(6,7)20-12-10-11-19(22(20)29-23)24(3,4)5/h10-15,18,23H,9,16H2,1-8H3/t18-,23?,26+/m1/s1
InChIKeyHSYSOGLMIAZIAI-IAGVYGDFSA-N
XLogP6.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
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
tert-butyl 6-[(1S)-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxopenta-1,3-dienyl]-1-methylcyclopropyl]-4,4,7-trimethyl-2,3-dihydroquinoline-1-carboxylate
CID 54333662
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
ethyl 5-[(1S,2S)-2-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-7-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
CID 57275797
ethyl 4-(8-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobut-2-enoate
CID 69262147
ethyl (E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347534
ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate
CID 100953456
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
The IUPAC name of ethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate (CID 173224395) is ethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for ethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for ethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate is CCOC(=O)C=C(C)C=C[C@@H]1C[C@]1(C)C1Oc2c(C(C)(C)C)cccc2C1(C)C.
What is the InChIKey of ethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
The InChIKey is HSYSOGLMIAZIAI-IAGVYGDFSA-N. The full InChI is InChI=1S/C26H36O3/c1-9-28-21(27)15-17(2)13-14-18-16-26(18,8)23-25(6,7)20-12-10-11-19(22(20)29-23)24(3,4)5/h10-15,18,23H,9,16H2,1-8H3/t18-,23?,26+/m1/s1.
What are the key properties of ethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate?
ethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate has a molecular weight of 396.57 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1S,2S)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-2-yl)-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 173224395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).