Curdionolide B

C15H20O3 — CID 44254211

IUPAC(6S,9E,11aR)-3,6,10-trimethyl-4,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,5-dione
SMILESC[C@H]1CC/C=C(/C[C@@H]2C(=C(C(=O)O2)C)CC1=O)\C
InChIInChI=1S/C15H20O3/c1-9-5-4-6-10(2)13(16)8-12-11(3)15(17)18-14(12)7-9/h5,10,14H,4,6-8H2,1-3H3/b9-5+/t10-,14+/m0/s1
InChIKeyVILHAYBRKKWZBQ-SFWYFMFBSA-N
MW248.32 g/mol
LogP1.80
Rot. Bonds

About Curdionolide B

Curdionolide B (PubChem CID 44254211) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (6S,9E,11aR)-3,6,10-trimethyl-4,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,5-dione.

Molecular Properties

Compound NameCurdionolide B
PubChem CID44254211
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(6S,9E,11aR)-3,6,10-trimethyl-4,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,5-dione
SMILESC[C@H]1CC/C=C(/C[C@@H]2C(=C(C(=O)O2)C)CC1=O)\C
InChIInChI=1S/C15H20O3/c1-9-5-4-6-10(2)13(16)8-12-11(3)15(17)18-14(12)7-9/h5,10,14H,4,6-8H2,1-3H3/b9-5+/t10-,14+/m0/s1
InChIKeyVILHAYBRKKWZBQ-SFWYFMFBSA-N
XLogP1.80
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity443

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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7-Methyl-3-Methylidene-6-(3-Oxobutyl)-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta(B)Furan-2-One
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3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno(4,5-B)Furan-2,7-Dione
CID 291264

Frequently Asked Questions

What is the IUPAC name of Curdionolide B?
The IUPAC name of Curdionolide B (CID 44254211) is (6S,9E,11aR)-3,6,10-trimethyl-4,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,5-dione.
What is the SMILES notation for Curdionolide B?
The canonical SMILES for Curdionolide B is C[C@H]1CC/C=C(/C[C@@H]2C(=C(C(=O)O2)C)CC1=O)\C.
What is the InChIKey of Curdionolide B?
The InChIKey is VILHAYBRKKWZBQ-SFWYFMFBSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-5-4-6-10(2)13(16)8-12-11(3)15(17)18-14(12)7-9/h5,10,14H,4,6-8H2,1-3H3/b9-5+/t10-,14+/m0/s1.
What are the key properties of Curdionolide B?
Curdionolide B has a molecular weight of 248.32 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Curdionolide B is sourced from PubChem (CID 44254211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).