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

C30H38O5 — CID 144949251

IUPAC2-[(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
SMILESC=C(C(=O)O)C1CCC(=C)C2CC3[C@H](CC[C@]34C(=O)CC3C(=C)CCC(C(=C)C(=O)O)CC34)C2C1
InChIInChI=1S/C30H38O5/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/h19-26H,1-14H2,(H,32,33)(H,34,35)/t19?,20?,21-,22?,23?,24?,25?,26?,30-/m1/s1
InChIKeyDDNOFCQUCRLGAI-FAFADLIUSA-N
MW478.63 g/mol
LogP5.83
Rot. Bonds4

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

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 (PubChem CID 144949251) has the molecular formula C30H38O5 and a molecular weight of 478.63 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.

Molecular Properties

Compound Name2-[(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
PubChem CID144949251
Molecular FormulaC30H38O5
Molecular Weight478.63 g/mol
Exact Mass478.27
IUPAC Name2-[(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
SMILESC=C(C(=O)O)C1CCC(=C)C2CC3[C@H](CC[C@]34C(=O)CC3C(=C)CCC(C(=C)C(=O)O)CC34)C2C1
InChIInChI=1S/C30H38O5/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/h19-26H,1-14H2,(H,32,33)(H,34,35)/t19?,20?,21-,22?,23?,24?,25?,26?,30-/m1/s1
InChIKeyDDNOFCQUCRLGAI-FAFADLIUSA-N
XLogP5.83
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 144949251) 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.
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?
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 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.
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?
The InChIKey is DDNOFCQUCRLGAI-FAFADLIUSA-N. The full InChI is InChI=1S/C30H38O5/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/h19-26H,1-14H2,(H,32,33)(H,34,35)/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?
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 has a molecular weight of 478.63 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 144949251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).