[(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate

C25H34O4 — CID 23250491

IUPAC[(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
SMILESCC(C)=CCC[C@@]1(C)CC=C2CO[C@H]3C=C(C)O[C@@]23[C@@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C25H34O4/c1-17(2)8-7-11-24(6)12-9-20-16-28-22-15-19(5)29-25(20,22)21(24)10-13-27-23(26)14-18(3)4/h8-10,13-15,21-22H,7,11-12,16H2,1-6H3/b13-10+/t21-,22+,24+,25-/m1/s1
InChIKeyVCDKHPDJOCIZOP-FCYIJLCMSA-N
MW398.54 g/mol
LogP5.78
Rot. Bonds6

About [(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate

[(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate (PubChem CID 23250491) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is [(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID23250491
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name[(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
SMILESCC(C)=CCC[C@@]1(C)CC=C2CO[C@H]3C=C(C)O[C@@]23[C@@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C25H34O4/c1-17(2)8-7-11-24(6)12-9-20-16-28-22-15-19(5)29-25(20,22)21(24)10-13-27-23(26)14-18(3)4/h8-10,13-15,21-22H,7,11-12,16H2,1-6H3/b13-10+/t21-,22+,24+,25-/m1/s1
InChIKeyVCDKHPDJOCIZOP-FCYIJLCMSA-N
XLogP5.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
CID 11213008
2-[7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl 3-methylbut-2-enoate
CID 85217574
[(4R,5S)-2,5-dimethyl-4-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-5-(4-methylpent-3-enyl)-4,6-dihydrocyclohepta[b]furan-8-yl]methyl 1H-indole-6-carboxylate
CID 171357936
[(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 162946239
[(E)-2-[(1S,2S,7R)-5-(hydroxymethyl)-2-[(E)-4-methoxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 46884912
2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate
CID 85142476
methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate
CID 45102958
[(4E,8Z)-2-hydroxy-9-(hydroxymethyl)-2,6-dimethyl-6-(4-methylpent-3-enyl)-10-oxo-12-oxabicyclo[9.1.0]dodeca-4,8-dien-3-yl] 3-methylbut-2-enoate
CID 138990075
[(E)-2-[(1R,2R,3S,5S,6S)-6-(2-methoxypropan-2-yl)-1,5'-dimethyl-2',4-dioxospiro[bicyclo[3.3.1]nonane-3,3'-furan]-2-yl]ethenyl] 3-methylbut-2-enoate
CID 163022683
[(1R,4S,6Z,10R,11S)-7-ethyl-10-methoxy-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6-dien-1-yl] 3-methylbut-2-enoate
CID 158876041
[(E)-2-[(1S,5S,7S,8S,9S,12S)-2-formyl-5-methoxy-5,9-dimethyl-12-propan-2-yl-4-oxatricyclo[7.3.1.03,7]tridec-2-en-8-yl]ethenyl] 3-methylbut-2-enoate
CID 10950055
cis-(1R,2R)-2-(iodomethyl)-1-methyl-1-(4-methylpent-3-enyl)cyclopropane
CID 102318246

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate?
The IUPAC name of [(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate (CID 23250491) is [(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate?
The canonical SMILES for [(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate is CC(C)=CCC[C@@]1(C)CC=C2CO[C@H]3C=C(C)O[C@@]23[C@@H]1/C=C/OC(=O)C=C(C)C.
What is the InChIKey of [(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate?
The InChIKey is VCDKHPDJOCIZOP-FCYIJLCMSA-N. The full InChI is InChI=1S/C25H34O4/c1-17(2)8-7-11-24(6)12-9-20-16-28-22-15-19(5)29-25(20,22)21(24)10-13-27-23(26)14-18(3)4/h8-10,13-15,21-22H,7,11-12,16H2,1-6H3/b13-10+/t21-,22+,24+,25-/m1/s1.
What are the key properties of [(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate?
[(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate has a molecular weight of 398.54 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 23250491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).