(E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C25H37NO7 — CID 71719633

IUPAC(E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCC(C)CC3)[C@@H]2CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H33NO3.C4H4O4/c1-14-5-4-10-21(3)19(25-21)18-16(7-6-14)17(20(23)24-18)13-22-11-8-15(2)9-12-22;5-3(6)1-2-4(7)8/h5,15-19H,4,6-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b14-5-;2-1+/t16-,17-,18-,19-,21+;/m0./s1
InChIKeyVOFGVHORMPHURY-WZQKAOGLSA-N
MW463.57 g/mol
LogP3.27
Rot. Bonds4

About (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 71719633) has the molecular formula C25H37NO7 and a molecular weight of 463.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID71719633
Molecular FormulaC25H37NO7
Molecular Weight463.57 g/mol
Exact Mass463.26
IUPAC Name(E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCC(C)CC3)[C@@H]2CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H33NO3.C4H4O4/c1-14-5-4-10-21(3)19(25-21)18-16(7-6-14)17(20(23)24-18)13-22-11-8-15(2)9-12-22;5-3(6)1-2-4(7)8/h5,15-19H,4,6-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b14-5-;2-1+/t16-,17-,18-,19-,21+;/m0./s1
InChIKeyVOFGVHORMPHURY-WZQKAOGLSA-N
XLogP3.27
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one with MolForge

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Related Compounds

Dimethylaminoparthenolide
CID 129395999
(1S,2R,4R,11S,12R)-12-[(4,4-difluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70683993
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70690269
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-(piperidin-1-ylmethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70692436
Dimethyl amino parthenolide
CID 9926121
Dimethylamino Parthenolide
CID 71455957
(1S,2R,4R,11S)-12-[(dimethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 52945794
(1S,2R,4R,11S,12R)-4,8-dimethyl-12-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70686120
(1S,2R,4R,11S,12R)-12-[(4-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70694479
(1S,2R,4R,11S,12R)-12-[(3-fluoropiperidin-1-yl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 70696538
(Dimethylamino)Parthenolide Fumaric Acid Salt
CID 71455956
(E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71719031

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 71719633) is (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCC(C)CC3)[C@@H]2CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is VOFGVHORMPHURY-WZQKAOGLSA-N. The full InChI is InChI=1S/C21H33NO3.C4H4O4/c1-14-5-4-10-21(3)19(25-21)18-16(7-6-14)17(20(23)24-18)13-22-11-8-15(2)9-12-22;5-3(6)1-2-4(7)8/h5,15-19H,4,6-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b14-5-;2-1+/t16-,17-,18-,19-,21+;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 463.57 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 71719633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).