4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid

C19H27NO6 — CID 162961619

IUPAC4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid
SMILESC=C1[C@@H]2[C@@H]3OC(=O)[C@@H](CNCCCC(=O)O)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H27NO6/c1-9-6-14(22)17-12(8-20-5-3-4-15(23)24)19(25)26-18(17)16-10(2)13(21)7-11(9)16/h11-14,16-18,20-22H,1-8H2,(H,23,24)/t11-,12-,13-,14-,16-,17+,18-/m0/s1
InChIKeyYEJKKCAGDPUPJK-ZYSTXFPBSA-N
MW365.43 g/mol
LogP0.47
Rot. Bonds6

About 4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid

4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid (PubChem CID 162961619) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid.

Molecular Properties

Compound Name4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid
PubChem CID162961619
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid
SMILESC=C1[C@@H]2[C@@H]3OC(=O)[C@@H](CNCCCC(=O)O)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C19H27NO6/c1-9-6-14(22)17-12(8-20-5-3-4-15(23)24)19(25)26-18(17)16-10(2)13(21)7-11(9)16/h11-14,16-18,20-22H,1-8H2,(H,23,24)/t11-,12-,13-,14-,16-,17+,18-/m0/s1
InChIKeyYEJKKCAGDPUPJK-ZYSTXFPBSA-N
XLogP0.47
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid?
The IUPAC name of 4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid (CID 162961619) is 4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid.
What is the SMILES notation for 4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid?
The canonical SMILES for 4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid is C=C1[C@@H]2[C@@H]3OC(=O)[C@@H](CNCCCC(=O)O)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O.
What is the InChIKey of 4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid?
The InChIKey is YEJKKCAGDPUPJK-ZYSTXFPBSA-N. The full InChI is InChI=1S/C19H27NO6/c1-9-6-14(22)17-12(8-20-5-3-4-15(23)24)19(25)26-18(17)16-10(2)13(21)7-11(9)16/h11-14,16-18,20-22H,1-8H2,(H,23,24)/t11-,12-,13-,14-,16-,17+,18-/m0/s1.
What are the key properties of 4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid?
4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid has a molecular weight of 365.43 g/mol, XLogP of 0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-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]butanoic acid is sourced from PubChem (CID 162961619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).