2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol

C36H64O7 — CID 144949261

About 2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol

2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol (PubChem CID 144949261) has the molecular formula C36H64O7 and a molecular weight of 608.90 g/mol. Its IUPAC name is 2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol.

Molecular Properties

• Compound Name: 2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol
• PubChem CID: 144949261
• Molecular Formula: C36H64O7
• Molecular Weight: 608.90 g/mol
• Exact Mass: 608.47
• IUPAC Name: 2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol
• SMILES: C=C(C(=O)O)C1CCC(=C)C2CC3[C@H](CC[C@]34C(=O)CC3C(=C)CCC(C(=C)C(=O)O)CC34)C2C1.CCC(O)CC.CO.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C30H38O5.C5H12O.CH4O.5H2/c1-15-5-7-19(17(3)28(32)33)11-24-21-9-10-30(26(21)13-22(15)24)25-12-20(18(4)29(34)35)8-6-16(2)23(25)14-27(30)31;1-3-5(6)4-2;1-2;;;;;/h19-26H,1-14H2,(H,32,33)(H,34,35);5-6H,3-4H2,1-2H3;2H,1H3;5*1H/t19?,20?,21-,22?,23?,24?,25?,26?,30-;;;;;;;/m1......./s1
• InChIKey: ZODFZDDUSPEZMY-MCVDREFCSA-N
• XLogP: 7.84
• TPSA: 132.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.90
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol?

The IUPAC name of 2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol (CID 144949261) is 2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol.

What is the SMILES notation for 2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol?

The canonical SMILES for 2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol is C=C(C(=O)O)C1CCC(=C)C2CC3[C@H](CC[C@]34C(=O)CC3C(=C)CCC(C(=C)C(=O)O)CC34)C2C1.CCC(O)CC.CO.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol?

The InChIKey is ZODFZDDUSPEZMY-MCVDREFCSA-N. The full InChI is InChI=1S/C30H38O5.C5H12O.CH4O.5H2/c1-15-5-7-19(17(3)28(32)33)11-24-21-9-10-30(26(21)13-22(15)24)25-12-20(18(4)29(34)35)8-6-16(2)23(25)14-27(30)31;1-3-5(6)4-2;1-2;;;;;/h19-26H,1-14H2,(H,32,33)(H,34,35);5-6H,3-4H2,1-2H3;2H,1H3;5*1H/t19?,20?,21-,22?,23?,24?,25?,26?,30-;;;;;;;/m1......./s1.

What are the key properties of 2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol?

2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol has a molecular weight of 608.90 g/mol, XLogP of 7.84, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3aR)-5'-(1-carboxyethenyl)-8,8'-dimethylidene-2'-oxospiro[3,3a,3b,4,5,6,7,8a,9,9a-decahydro-2H-cyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid;methanol;molecular hydrogen;pentan-3-ol is sourced from PubChem (CID 144949261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).