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

C21H31NO8 — CID 45273414

IUPAC(E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-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](CNCCO)[C@@H]2CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H27NO4.C4H4O4/c1-11-4-3-7-17(2)15(22-17)14-12(6-5-11)13(16(20)21-14)10-18-8-9-19;5-3(6)1-2-4(7)8/h4,12-15,18-19H,3,5-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b11-4+;2-1+/t12-,13-,14-,15-,17+;/m0./s1
InChIKeyCXNACWDKGOTZIP-NSAWQZMZSA-N
MW425.48 g/mol
LogP1.12
Rot. Bonds6

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

(E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 45273414) has the molecular formula C21H31NO8 and a molecular weight of 425.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-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,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID45273414
Molecular FormulaC21H31NO8
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name(E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-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](CNCCO)[C@@H]2CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H27NO4.C4H4O4/c1-11-4-3-7-17(2)15(22-17)14-12(6-5-11)13(16(20)21-14)10-18-8-9-19;5-3(6)1-2-4(7)8/h4,12-15,18-19H,3,5-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b11-4+;2-1+/t12-,13-,14-,15-,17+;/m0./s1
InChIKeyCXNACWDKGOTZIP-NSAWQZMZSA-N
XLogP1.12
TPSA145.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-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,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 45273414) is (E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-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,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-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,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-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](CNCCO)[C@@H]2CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is CXNACWDKGOTZIP-NSAWQZMZSA-N. The full InChI is InChI=1S/C17H27NO4.C4H4O4/c1-11-4-3-7-17(2)15(22-17)14-12(6-5-11)13(16(20)21-14)10-18-8-9-19;5-3(6)1-2-4(7)8/h4,12-15,18-19H,3,5-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b11-4+;2-1+/t12-,13-,14-,15-,17+;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 425.48 g/mol, XLogP of 1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 45273414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).