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]butanedioic acid

C19H25NO8 — CID 102341136

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]butanedioic acid
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](CNC(CC(=O)O)C(=O)O)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H25NO8/c1-7-3-13(22)16-10(6-20-11(18(25)26)5-14(23)24)19(27)28-17(16)15-8(2)12(21)4-9(7)15/h9-13,15-17,20-22H,1-6H2,(H,23,24)(H,25,26)/t9-,10-,11?,12-,13-,15-,16+,17+/m0/s1
InChIKeyJYBBDBNXQPPHHU-LYGGDKIXSA-N
MW395.41 g/mol
LogP-0.46
Rot. Bonds6

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]butanedioic 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]butanedioic acid (PubChem CID 102341136) has the molecular formula C19H25NO8 and a molecular weight of 395.41 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]butanedioic 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]butanedioic acid
PubChem CID102341136
Molecular FormulaC19H25NO8
Molecular Weight395.41 g/mol
Exact Mass395.16
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]butanedioic acid
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](CNC(CC(=O)O)C(=O)O)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H25NO8/c1-7-3-13(22)16-10(6-20-11(18(25)26)5-14(23)24)19(27)28-17(16)15-8(2)12(21)4-9(7)15/h9-13,15-17,20-22H,1-6H2,(H,23,24)(H,25,26)/t9-,10-,11?,12-,13-,15-,16+,17+/m0/s1
InChIKeyJYBBDBNXQPPHHU-LYGGDKIXSA-N
XLogP-0.46
TPSA153.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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]butanedioic 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]butanedioic 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]butanedioic acid (CID 102341136) 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]butanedioic 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]butanedioic 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]butanedioic acid is C=C1[C@@H]2[C@H]3OC(=O)[C@@H](CNC(CC(=O)O)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]butanedioic acid?
The InChIKey is JYBBDBNXQPPHHU-LYGGDKIXSA-N. The full InChI is InChI=1S/C19H25NO8/c1-7-3-13(22)16-10(6-20-11(18(25)26)5-14(23)24)19(27)28-17(16)15-8(2)12(21)4-9(7)15/h9-13,15-17,20-22H,1-6H2,(H,23,24)(H,25,26)/t9-,10-,11?,12-,13-,15-,16+,17+/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]butanedioic 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]butanedioic acid has a molecular weight of 395.41 g/mol, XLogP of -0.46, 6 rotatable bonds, 5 hydrogen bond donors, and 7 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]butanedioic acid is sourced from PubChem (CID 102341136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).