[(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

C26H38O5 — CID 10950055

IUPAC[(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
SMILESCO[C@]1(C)C[C@@H]2C(=C(C=O)[C@H]3C[C@](C)(CC[C@H]3C(C)C)[C@H]2/C=C/OC(=O)C=C(C)C)O1
InChIInChI=1S/C26H38O5/c1-16(2)12-23(28)30-11-9-22-20-14-26(6,29-7)31-24(20)21(15-27)19-13-25(22,5)10-8-18(19)17(3)4/h9,11-12,15,17-20,22H,8,10,13-14H2,1-7H3/b11-9+/t18-,19-,20-,22-,25-,26-/m0/s1
InChIKeyJXTSCYYSAKVTKY-APLSZBHBSA-N
MW430.59 g/mol
LogP5.57
Rot. Bonds6

About [(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

[(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 (PubChem CID 10950055) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10950055
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name[(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
SMILESCO[C@]1(C)C[C@@H]2C(=C(C=O)[C@H]3C[C@](C)(CC[C@H]3C(C)C)[C@H]2/C=C/OC(=O)C=C(C)C)O1
InChIInChI=1S/C26H38O5/c1-16(2)12-23(28)30-11-9-22-20-14-26(6,29-7)31-24(20)21(15-27)19-13-25(22,5)10-8-18(19)17(3)4/h9,11-12,15,17-20,22H,8,10,13-14H2,1-7H3/b11-9+/t18-,19-,20-,22-,25-,26-/m0/s1
InChIKeyJXTSCYYSAKVTKY-APLSZBHBSA-N
XLogP5.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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-[(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
[(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
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
[(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
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
6-formyl-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-8-carboxylic acid
CID 14165719
methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
CID 53348585
(2S,3R,6R)-6-methyl-3-propan-2-ylbicyclo[4.1.0]heptan-2-ol
CID 131156042

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@]1(C)C[C@@H]2C(=C(C=O)[C@H]3C[C@](C)(CC[C@H]3C(C)C)[C@H]2/C=C/OC(=O)C=C(C)C)O1.
What is the InChIKey of [(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?
The InChIKey is JXTSCYYSAKVTKY-APLSZBHBSA-N. The full InChI is InChI=1S/C26H38O5/c1-16(2)12-23(28)30-11-9-22-20-14-26(6,29-7)31-24(20)21(15-27)19-13-25(22,5)10-8-18(19)17(3)4/h9,11-12,15,17-20,22H,8,10,13-14H2,1-7H3/b11-9+/t18-,19-,20-,22-,25-,26-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 430.59 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10950055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).