2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid

C36H60O9 — CID 144949268

About 2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid

2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid (PubChem CID 144949268) has the molecular formula C36H60O9 and a molecular weight of 636.87 g/mol. Its IUPAC name is 2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid.

Molecular Properties

• Compound Name: 2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid
• PubChem CID: 144949268
• Molecular Formula: C36H60O9
• Molecular Weight: 636.87 g/mol
• Exact Mass: 636.42
• IUPAC Name: 2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid
• SMILES: C=C(C(=O)O)C1CCC(=C)C2CC3[C@](O)(CC[C@]34C(=O)CC3C(=C)CCC(C(=C)C(=O)O)CC34)C2C1.CCC(=O)O.CCC=O.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C30H38O6.C3H6O2.C3H6O.5H2/c1-15-5-8-20(18(4)28(34)35)12-24-21(15)13-25-29(9-10-30(24,25)36)23-11-19(17(3)27(32)33)7-6-16(2)22(23)14-26(29)31;1-2-3(4)5;1-2-3-4;;;;;/h19-25,36H,1-14H2,(H,32,33)(H,34,35);2H2,1H3,(H,4,5);3H,2H2,1H3;5*1H/t19?,20?,21?,22?,23?,24?,25?,29-,30+;;;;;;;/m1......./s1
• InChIKey: RWHDOJFUJZJPCC-HXBKELRHSA-N
• XLogP: 7.26
• TPSA: 166.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.87
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid?

The IUPAC name of 2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid (CID 144949268) is 2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid.

What is the SMILES notation for 2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid?

The canonical SMILES for 2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid is C=C(C(=O)O)C1CCC(=C)C2CC3[C@](O)(CC[C@]34C(=O)CC3C(=C)CCC(C(=C)C(=O)O)CC34)C2C1.CCC(=O)O.CCC=O.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid?

The InChIKey is RWHDOJFUJZJPCC-HXBKELRHSA-N. The full InChI is InChI=1S/C30H38O6.C3H6O2.C3H6O.5H2/c1-15-5-8-20(18(4)28(34)35)12-24-21(15)13-25-29(9-10-30(24,25)36)23-11-19(17(3)27(32)33)7-6-16(2)22(23)14-26(29)31;1-2-3(4)5;1-2-3-4;;;;;/h19-25,36H,1-14H2,(H,32,33)(H,34,35);2H2,1H3,(H,4,5);3H,2H2,1H3;5*1H/t19?,20?,21?,22?,23?,24?,25?,29-,30+;;;;;;;/m1......./s1.

What are the key properties of 2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid?

2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid has a molecular weight of 636.87 g/mol, XLogP of 7.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3aS)-5'-(1-carboxyethenyl)-3a-hydroxy-8,8'-dimethylidene-2'-oxospiro[2,3,3b,4,5,6,7,8a,9,9a-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;molecular hydrogen;propanal;propanoic acid is sourced from PubChem (CID 144949268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).