(3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid

C23H38N2O6 — CID 24761199

IUPAC(3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNCCN(CC)CC)[C@H]3CC12.O=C(O)C(=O)O
InChIInChI=1S/C21H36N2O2.C2H2O4/c1-5-23(6-2)11-10-22-14-17-16-12-18-15(3)8-7-9-21(18,4)13-19(16)25-20(17)24;3-1(4)2(5)6/h16-19,22H,3,5-14H2,1-2,4H3;(H,3,4)(H,5,6)/t16-,17?,18?,19-,21-;/m1./s1
InChIKeyDLFYXXSTGNZUQC-TVLCZOPXSA-N
MW438.57 g/mol
LogP2.39
Rot. Bonds7

About (3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid

(3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid (PubChem CID 24761199) has the molecular formula C23H38N2O6 and a molecular weight of 438.57 g/mol. Its IUPAC name is (3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid.

Molecular Properties

Compound Name(3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid
PubChem CID24761199
Molecular FormulaC23H38N2O6
Molecular Weight438.57 g/mol
Exact Mass438.27
IUPAC Name(3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNCCN(CC)CC)[C@H]3CC12.O=C(O)C(=O)O
InChIInChI=1S/C21H36N2O2.C2H2O4/c1-5-23(6-2)11-10-22-14-17-16-12-18-15(3)8-7-9-21(18,4)13-19(16)25-20(17)24;3-1(4)2(5)6/h16-19,22H,3,5-14H2,1-2,4H3;(H,3,4)(H,5,6)/t16-,17?,18?,19-,21-;/m1./s1
InChIKeyDLFYXXSTGNZUQC-TVLCZOPXSA-N
XLogP2.39
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid?
The IUPAC name of (3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid (CID 24761199) is (3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid.
What is the SMILES notation for (3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid?
The canonical SMILES for (3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid is C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNCCN(CC)CC)[C@H]3CC12.O=C(O)C(=O)O.
What is the InChIKey of (3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid?
The InChIKey is DLFYXXSTGNZUQC-TVLCZOPXSA-N. The full InChI is InChI=1S/C21H36N2O2.C2H2O4/c1-5-23(6-2)11-10-22-14-17-16-12-18-15(3)8-7-9-21(18,4)13-19(16)25-20(17)24;3-1(4)2(5)6/h16-19,22H,3,5-14H2,1-2,4H3;(H,3,4)(H,5,6)/t16-,17?,18?,19-,21-;/m1./s1.
What are the key properties of (3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid?
(3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid has a molecular weight of 438.57 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR,9aR)-3-[[2-(diethylamino)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;oxalic acid is sourced from PubChem (CID 24761199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).