(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid

C21H31NO8 — CID 135397587

IUPAC(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid
SMILESCN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@]4(CO4)[C@@H]3C[C@H]12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H27NO4.C4H4O4/c1-16-5-4-14(19)17(9-21-17)13(16)6-10-11(8-18(2)3)15(20)22-12(10)7-16;5-3(6)1-2-4(7)8/h10-14,19H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-,11+,12-,13-,14-,16-,17+;/m1./s1
InChIKeyPJORGLBDGJWULN-BZTSXMDYSA-N
MW425.48 g/mol
LogP0.76
Rot. Bonds4

About (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid

(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid (PubChem CID 135397587) has the molecular formula C21H31NO8 and a molecular weight of 425.48 g/mol. Its IUPAC name is (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid
PubChem CID135397587
Molecular FormulaC21H31NO8
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid
SMILESCN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@]4(CO4)[C@@H]3C[C@H]12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H27NO4.C4H4O4/c1-16-5-4-14(19)17(9-21-17)13(16)6-10-11(8-18(2)3)15(20)22-12(10)7-16;5-3(6)1-2-4(7)8/h10-14,19H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-,11+,12-,13-,14-,16-,17+;/m1./s1
InChIKeyPJORGLBDGJWULN-BZTSXMDYSA-N
XLogP0.76
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid?
The IUPAC name of (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid (CID 135397587) is (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid.
What is the SMILES notation for (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid?
The canonical SMILES for (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid is CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@]4(CO4)[C@@H]3C[C@H]12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid?
The InChIKey is PJORGLBDGJWULN-BZTSXMDYSA-N. The full InChI is InChI=1S/C17H27NO4.C4H4O4/c1-16-5-4-14(19)17(9-21-17)13(16)6-10-11(8-18(2)3)15(20)22-12(10)7-16;5-3(6)1-2-4(7)8/h10-14,19H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-,11+,12-,13-,14-,16-,17+;/m1./s1.
What are the key properties of (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid?
(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid has a molecular weight of 425.48 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 135397587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).