[(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

C25H34O6 — CID 163022683

IUPAC[(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
SMILESCOC(C)(C)[C@H]1CC[C@]2(C)C[C@@H]1C(=O)[C@@]1(C=C(C)OC1=O)[C@@H]2/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C25H34O6/c1-15(2)12-20(26)30-11-9-19-24(6)10-8-18(23(4,5)29-7)17(14-24)21(27)25(19)13-16(3)31-22(25)28/h9,11-13,17-19H,8,10,14H2,1-7H3/b11-9+/t17-,18-,19+,24+,25+/m0/s1
InChIKeyIYGMLBRNOYTRCU-PNOAEBLFSA-N
MW430.54 g/mol
LogP4.50
Rot. Bonds5

About [(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

[(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 (PubChem CID 163022683) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163022683
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[(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
SMILESCOC(C)(C)[C@H]1CC[C@]2(C)C[C@@H]1C(=O)[C@@]1(C=C(C)OC1=O)[C@@H]2/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C25H34O6/c1-15(2)12-20(26)30-11-9-19-24(6)10-8-18(23(4,5)29-7)17(14-24)21(27)25(19)13-16(3)31-22(25)28/h9,11-13,17-19H,8,10,14H2,1-7H3/b11-9+/t17-,18-,19+,24+,25+/m0/s1
InChIKeyIYGMLBRNOYTRCU-PNOAEBLFSA-N
XLogP4.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
2-[(1R,7R,8S,11R,15S)-1-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl 3-methylbut-2-enoate
CID 162944938
(1S,5S,8R)-3-hydroxy-8-(2-methoxypropan-2-yl)-5-methylbicyclo[3.3.1]non-3-en-2-one
CID 24808751
[(E)-2-[(1R,4S,8R,10R,11R,13R)-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
CID 101488070
[(E)-2-[(1S,8R,10S,11S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
CID 134831859
[(E)-2-[(1S,4R,8R,10S,11S,13S)-8-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
CID 101488073
[(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
[(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
[(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
[(3S,3aR,5aS,6R,9R,9aR,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-3-yl] 3-methylbut-2-enoate
CID 10992128
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
(4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 102135965

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(C)(C)[C@H]1CC[C@]2(C)C[C@@H]1C(=O)[C@@]1(C=C(C)OC1=O)[C@@H]2/C=C/OC(=O)C=C(C)C.
What is the InChIKey of [(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?
The InChIKey is IYGMLBRNOYTRCU-PNOAEBLFSA-N. The full InChI is InChI=1S/C25H34O6/c1-15(2)12-20(26)30-11-9-19-24(6)10-8-18(23(4,5)29-7)17(14-24)21(27)25(19)13-16(3)31-22(25)28/h9,11-13,17-19H,8,10,14H2,1-7H3/b11-9+/t17-,18-,19+,24+,25+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 430.54 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163022683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).