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

C21H30O3 — CID 177463639

IUPACmethyl (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
SMILESCOC(=O)/C=C(C)\C=C/C=C(\C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1
InChIInChI=1S/C21H30O3/c1-15(13-19(22)23-6)9-7-10-16(2)17-14-18-20(3,4)11-8-12-21(18,5)24-17/h7,9-10,13-14,17H,8,11-12H2,1-6H3/b9-7-,15-13-,16-10+/t17-,21-/m1/s1
InChIKeyKSJHZRVANAEYPS-YWIWXYPQSA-N
MW330.47 g/mol
LogP4.90
Rot. Bonds4

About 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

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 (PubChem CID 177463639) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID177463639
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl (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
SMILESCOC(=O)/C=C(C)\C=C/C=C(\C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1
InChIInChI=1S/C21H30O3/c1-15(13-19(22)23-6)9-7-10-16(2)17-14-18-20(3,4)11-8-12-21(18,5)24-17/h7,9-10,13-14,17H,8,11-12H2,1-6H3/b9-7-,15-13-,16-10+/t17-,21-/m1/s1
InChIKeyKSJHZRVANAEYPS-YWIWXYPQSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2E,4E,6E,8E)-9-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-5-methyldeca-2,4,6,8-tetraenal
CID 101001293
4,4,7a-trimethyl-2-[(2E,4E,6E,8E)-6,11,15-trimethyl-17-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran
CID 172730477
(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
(2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(2R,6S,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 163007069
4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 101419696
2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 5376325
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
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,2R,4R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 162908624
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-[(3S)-2,6,6-trimethyl-3-(1,2,4-triazol-4-yl)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 101065205
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-[(3R)-2,6,6-trimethyl-3-(1,2,4-triazol-4-yl)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 101065204
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14-heptaen-16-yn-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 101206558
methyl (2E)-3,7-dimethyl-9-[2,6,6-trimethyl-3-(oxomethylidene)cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 175101927

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C(C)\C=C/C=C(\C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1.
What is the InChIKey of 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?
The InChIKey is KSJHZRVANAEYPS-YWIWXYPQSA-N. The full InChI is InChI=1S/C21H30O3/c1-15(13-19(22)23-6)9-7-10-16(2)17-14-18-20(3,4)11-8-12-21(18,5)24-17/h7,9-10,13-14,17H,8,11-12H2,1-6H3/b9-7-,15-13-,16-10+/t17-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 330.47 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177463639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).