3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid

C25H35NO6 — CID 75664787

IUPAC3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid
SMILESCC=C(C)C1C=CC2CC(C)CC(C)C2C1C(=O)C1C(=O)NC(CC(C)(O)C(=O)O)C1=O
InChIInChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-20,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)
InChIKeyKASADWGTDVLAFV-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.53
Rot. Bonds6

About 3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid

3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid (PubChem CID 75664787) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid
PubChem CID75664787
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid
SMILESCC=C(C)C1C=CC2CC(C)CC(C)C2C1C(=O)C1C(=O)NC(CC(C)(O)C(=O)O)C1=O
InChIInChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-20,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)
InChIKeyKASADWGTDVLAFV-UHFFFAOYSA-N
XLogP2.53
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid (CID 75664787) is 3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid is CC=C(C)C1C=CC2CC(C)CC(C)C2C1C(=O)C1C(=O)NC(CC(C)(O)C(=O)O)C1=O.
What is the InChIKey of 3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is KASADWGTDVLAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-20,32H,9-11H2,1-5H3,(H,26,29)(H,30,31).
What are the key properties of 3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid?
3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 445.56 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 75664787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).