ethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate

C17H26O4 — CID 25105427

IUPACethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1
InChIInChI=1S/C17H26O4/c1-6-20-15(19)7-11(2)13-8-14-16(3,4)9-12(18)10-17(14,5)21-13/h7-8,12-13,18H,6,9-10H2,1-5H3/b11-7+/t12-,13+,17+/m0/s1
InChIKeyNYLRUSHBFTWDJE-BIFXFTPKSA-N
MW294.39 g/mol
LogP2.76
Rot. Bonds3

About ethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate

ethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate (PubChem CID 25105427) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate
PubChem CID25105427
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1
InChIInChI=1S/C17H26O4/c1-6-20-15(19)7-11(2)13-8-14-16(3,4)9-12(18)10-17(14,5)21-13/h7-8,12-13,18H,6,9-10H2,1-5H3/b11-7+/t12-,13+,17+/m0/s1
InChIKeyNYLRUSHBFTWDJE-BIFXFTPKSA-N
XLogP2.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(2R,6R,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 163007071
methyl (2Z,4Z,6E)-7-[(2R,7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3-methylocta-2,4,6-trienoate
CID 177463639
ethyl (E)-3-cyclobutylbut-2-enoate
CID 89095848
ethyl (E)-3-cyclopentylbut-2-enoate
CID 89095864
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 (E)-3-[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]but-2-enoate
CID 72711564
ethyl (2E)-2-[(3'aS,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-ylidene]acetate
CID 154793066
ethyl (Z)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate
CID 139755293
ethyl (E)-3-[(2R,4aR,5S,6S,8R,8aS)-6-hydroxy-5-[(4-iodophenyl)methyl]-8,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]but-2-enoate
CID 139755291
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
diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
CID 135025934
ethyl (2Z)-2-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxooxolan-2-ylidene]acetate
CID 102321743

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate (CID 25105427) is ethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate is CCOC(=O)/C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1.
What is the InChIKey of ethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate?
The InChIKey is NYLRUSHBFTWDJE-BIFXFTPKSA-N. The full InChI is InChI=1S/C17H26O4/c1-6-20-15(19)7-11(2)13-8-14-16(3,4)9-12(18)10-17(14,5)21-13/h7-8,12-13,18H,6,9-10H2,1-5H3/b11-7+/t12-,13+,17+/m0/s1.
What are the key properties of ethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate?
ethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate has a molecular weight of 294.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]but-2-enoate is sourced from PubChem (CID 25105427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).