2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid

C31H40O5 — CID 144949256

IUPAC2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid
SMILESC=C(C=O)C1CCC(=C)C2CC(=O)C3(CCC4C5CC(C(=C)C(=O)O)CCC(=C)C5C[C@@]43OC)C2C1
InChIInChI=1S/C31H40O5/c1-17-6-8-21(19(3)16-32)13-27-23(17)14-28(33)30(27)11-10-26-24-12-22(20(4)29(34)35)9-7-18(2)25(24)15-31(26,30)36-5/h16,21-27H,1-4,6-15H2,5H3,(H,34,35)/t21?,22?,23?,24?,25?,26?,27?,30?,31-/m1/s1
InChIKeyAQVQWSDNIVYOHU-PYFSIMJSSA-N
MW492.66 g/mol
LogP5.72
Rot. Bonds5

About 2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid

2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid (PubChem CID 144949256) has the molecular formula C31H40O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is 2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid
PubChem CID144949256
Molecular FormulaC31H40O5
Molecular Weight492.66 g/mol
Exact Mass492.29
IUPAC Name2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid
SMILESC=C(C=O)C1CCC(=C)C2CC(=O)C3(CCC4C5CC(C(=C)C(=O)O)CCC(=C)C5C[C@@]43OC)C2C1
InChIInChI=1S/C31H40O5/c1-17-6-8-21(19(3)16-32)13-27-23(17)14-28(33)30(27)11-10-26-24-12-22(20(4)29(34)35)9-7-18(2)25(24)15-31(26,30)36-5/h16,21-27H,1-4,6-15H2,5H3,(H,34,35)/t21?,22?,23?,24?,25?,26?,27?,30?,31-/m1/s1
InChIKeyAQVQWSDNIVYOHU-PYFSIMJSSA-N
XLogP5.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[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-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid?
The IUPAC name of 2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid (CID 144949256) is 2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[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-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid is C=C(C=O)C1CCC(=C)C2CC(=O)C3(CCC4C5CC(C(=C)C(=O)O)CCC(=C)C5C[C@@]43OC)C2C1.
What is the InChIKey of 2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid?
The InChIKey is AQVQWSDNIVYOHU-PYFSIMJSSA-N. The full InChI is InChI=1S/C31H40O5/c1-17-6-8-21(19(3)16-32)13-27-23(17)14-28(33)30(27)11-10-26-24-12-22(20(4)29(34)35)9-7-18(2)25(24)15-31(26,30)36-5/h16,21-27H,1-4,6-15H2,5H3,(H,34,35)/t21?,22?,23?,24?,25?,26?,27?,30?,31-/m1/s1.
What are the key properties of 2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid?
2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid has a molecular weight of 492.66 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9aR)-9a-methoxy-8,8'-dimethylidene-2'-oxo-5'-(3-oxoprop-1-en-2-yl)spiro[2,3,3a,3b,4,5,6,7,8a,9-decahydrocyclopenta[a]azulene-1,3'-3a,4,5,6,7,8a-hexahydro-1H-azulene]-5-yl]prop-2-enoic acid is sourced from PubChem (CID 144949256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).