(E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid

C21H29NO7 — CID 146222922

IUPAC(E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid
SMILESCC1=C2CC[C@@](C)(O)C2[C@H]2OC(=O)[C@@H](CN(C)C/C(=C\C(=O)O)C(=O)O)[C@@H]2CC1
InChIInChI=1S/C21H29NO7/c1-11-4-5-14-15(10-22(3)9-12(19(25)26)8-16(23)24)20(27)29-18(14)17-13(11)6-7-21(17,2)28/h8,14-15,17-18,28H,4-7,9-10H2,1-3H3,(H,23,24)(H,25,26)/b12-8+/t14-,15-,17?,18-,21+/m0/s1
InChIKeyLOLAVJWICQTISA-AGVOIMGYSA-N
MW407.46 g/mol
LogP1.44
Rot. Bonds6

About (E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid

(E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid (PubChem CID 146222922) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is (E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid
PubChem CID146222922
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name(E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid
SMILESCC1=C2CC[C@@](C)(O)C2[C@H]2OC(=O)[C@@H](CN(C)C/C(=C\C(=O)O)C(=O)O)[C@@H]2CC1
InChIInChI=1S/C21H29NO7/c1-11-4-5-14-15(10-22(3)9-12(19(25)26)8-16(23)24)20(27)29-18(14)17-13(11)6-7-21(17,2)28/h8,14-15,17-18,28H,4-7,9-10H2,1-3H3,(H,23,24)(H,25,26)/b12-8+/t14-,15-,17?,18-,21+/m0/s1
InChIKeyLOLAVJWICQTISA-AGVOIMGYSA-N
XLogP1.44
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid?
The IUPAC name of (E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid (CID 146222922) is (E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid?
The canonical SMILES for (E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid is CC1=C2CC[C@@](C)(O)C2[C@H]2OC(=O)[C@@H](CN(C)C/C(=C\C(=O)O)C(=O)O)[C@@H]2CC1.
What is the InChIKey of (E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid?
The InChIKey is LOLAVJWICQTISA-AGVOIMGYSA-N. The full InChI is InChI=1S/C21H29NO7/c1-11-4-5-14-15(10-22(3)9-12(19(25)26)8-16(23)24)20(27)29-18(14)17-13(11)6-7-21(17,2)28/h8,14-15,17-18,28H,4-7,9-10H2,1-3H3,(H,23,24)(H,25,26)/b12-8+/t14-,15-,17?,18-,21+/m0/s1.
What are the key properties of (E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid?
(E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid has a molecular weight of 407.46 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[[(3R,3aS,9R,9bS)-9-hydroxy-6,9-dimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl-methylamino]methyl]but-2-enedioic acid is sourced from PubChem (CID 146222922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).