2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid

C18H25NO6 — CID 102341134

IUPAC2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](CNC(C)C(=O)O)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C18H25NO6/c1-7-4-13(21)15-11(6-19-9(3)17(22)23)18(24)25-16(15)14-8(2)12(20)5-10(7)14/h9-16,19-21H,1-2,4-6H2,3H3,(H,22,23)/t9?,10-,11-,12-,13-,14-,15+,16+/m0/s1
InChIKeyCSQFHUKPYCOZLA-BQDWKMODSA-N
MW351.40 g/mol
LogP0.08
Rot. Bonds4

About 2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid

2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid (PubChem CID 102341134) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid
PubChem CID102341134
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](CNC(C)C(=O)O)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C18H25NO6/c1-7-4-13(21)15-11(6-19-9(3)17(22)23)18(24)25-16(15)14-8(2)12(20)5-10(7)14/h9-16,19-21H,1-2,4-6H2,3H3,(H,22,23)/t9?,10-,11-,12-,13-,14-,15+,16+/m0/s1
InChIKeyCSQFHUKPYCOZLA-BQDWKMODSA-N
XLogP0.08
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid?
The IUPAC name of 2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid (CID 102341134) is 2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid?
The canonical SMILES for 2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid is C=C1[C@@H]2[C@H]3OC(=O)[C@@H](CNC(C)C(=O)O)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O.
What is the InChIKey of 2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid?
The InChIKey is CSQFHUKPYCOZLA-BQDWKMODSA-N. The full InChI is InChI=1S/C18H25NO6/c1-7-4-13(21)15-11(6-19-9(3)17(22)23)18(24)25-16(15)14-8(2)12(20)5-10(7)14/h9-16,19-21H,1-2,4-6H2,3H3,(H,22,23)/t9?,10-,11-,12-,13-,14-,15+,16+/m0/s1.
What are the key properties of 2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid?
2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid has a molecular weight of 351.40 g/mol, XLogP of 0.08, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid is sourced from PubChem (CID 102341134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).