(1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid

C20H30O4 — CID 95790406

About (1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid

(1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid (PubChem CID 95790406) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid
• PubChem CID: 95790406
• Molecular Formula: C20H30O4
• Molecular Weight: 334.46 g/mol
• Exact Mass: 334.21
• IUPAC Name: (1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid
• SMILES: C=C[C@@]1(C)C[C@H](O)[C@@]2(CC[C@@H]3[C@@](C)(CCC[C@]3(C)C(=O)O)C2=O)C1
• InChI: InChI=1S/C20H30O4/c1-5-17(2)11-14(21)20(12-17)10-7-13-18(3,15(20)22)8-6-9-19(13,4)16(23)24/h5,13-14,21H,1,6-12H2,2-4H3,(H,23,24)/t13-,14+,17+,18-,19+,20-/m1/s1
• InChIKey: JSXYBZIRJXMIMK-MOGBFKHBSA-N
• XLogP: 3.58
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.46
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid?

The IUPAC name of (1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid (CID 95790406) is (1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid.

What is the SMILES notation for (1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid?

The canonical SMILES for (1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid is C=C[C@@]1(C)C[C@H](O)[C@@]2(CC[C@@H]3[C@@](C)(CCC[C@]3(C)C(=O)O)C2=O)C1.

What is the InChIKey of (1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid?

The InChIKey is JSXYBZIRJXMIMK-MOGBFKHBSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-17(2)11-14(21)20(12-17)10-7-13-18(3,15(20)22)8-6-9-19(13,4)16(23)24/h5,13-14,21H,1,6-12H2,2-4H3,(H,23,24)/t13-,14+,17+,18-,19+,20-/m1/s1.

What are the key properties of (1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid?

(1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid is sourced from PubChem (CID 95790406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).