2-[(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]-3-methylpentanoic acid

C21H31NO6 — CID 74336957

IUPAC2-[(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]-3-methylpentanoic acid
SMILESC=C1CC(O)C2C(CNC(C(=O)O)C(C)CC)C(=O)OC2C2C(=C)C(O)CC12
InChIInChI=1S/C21H31NO6/c1-5-9(2)18(20(25)26)22-8-13-17-15(24)6-10(3)12-7-14(23)11(4)16(12)19(17)28-21(13)27/h9,12-19,22-24H,3-8H2,1-2H3,(H,25,26)
InChIKeyMMHJUQBMHBENCR-UHFFFAOYSA-N
MW393.48 g/mol
LogP1.11
Rot. Bonds6

About 2-[(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]-3-methylpentanoic acid

2-[(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]-3-methylpentanoic acid (PubChem CID 74336957) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[(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]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(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]-3-methylpentanoic acid
PubChem CID74336957
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name2-[(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]-3-methylpentanoic acid
SMILESC=C1CC(O)C2C(CNC(C(=O)O)C(C)CC)C(=O)OC2C2C(=C)C(O)CC12
InChIInChI=1S/C21H31NO6/c1-5-9(2)18(20(25)26)22-8-13-17-15(24)6-10(3)12-7-14(23)11(4)16(12)19(17)28-21(13)27/h9,12-19,22-24H,3-8H2,1-2H3,(H,25,26)
InChIKeyMMHJUQBMHBENCR-UHFFFAOYSA-N
XLogP1.11
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(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]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(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]-3-methylpentanoic acid?
The IUPAC name of 2-[(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]-3-methylpentanoic acid (CID 74336957) is 2-[(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]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(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]-3-methylpentanoic acid?
The canonical SMILES for 2-[(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]-3-methylpentanoic acid is C=C1CC(O)C2C(CNC(C(=O)O)C(C)CC)C(=O)OC2C2C(=C)C(O)CC12.
What is the InChIKey of 2-[(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]-3-methylpentanoic acid?
The InChIKey is MMHJUQBMHBENCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-5-9(2)18(20(25)26)22-8-13-17-15(24)6-10(3)12-7-14(23)11(4)16(12)19(17)28-21(13)27/h9,12-19,22-24H,3-8H2,1-2H3,(H,25,26).
What are the key properties of 2-[(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]-3-methylpentanoic acid?
2-[(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]-3-methylpentanoic acid has a molecular weight of 393.48 g/mol, XLogP of 1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]-3-methylpentanoic acid is sourced from PubChem (CID 74336957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).