4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid

C15H20O5 — CID 162999465

IUPAC4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid
SMILESC=C(CCC(=O)O)C(=O)[C@]1(C)CC[C@@H]2[C@@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C15H20O5/c1-8(4-5-11(16)17)12(18)15(3)7-6-10-9(2)14(19)20-13(10)15/h9-10,13H,1,4-7H2,2-3H3,(H,16,17)/t9-,10-,13+,15+/m1/s1
InChIKeyCTIVZBHKUZPFEV-NRWDQBFYSA-N
MW280.32 g/mol
LogP1.95
Rot. Bonds5

About 4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid

4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid (PubChem CID 162999465) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid.

Molecular Properties

Compound Name4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid
PubChem CID162999465
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid
SMILESC=C(CCC(=O)O)C(=O)[C@]1(C)CC[C@@H]2[C@@H](C)C(=O)O[C@@H]21
InChIInChI=1S/C15H20O5/c1-8(4-5-11(16)17)12(18)15(3)7-6-10-9(2)14(19)20-13(10)15/h9-10,13H,1,4-7H2,2-3H3,(H,16,17)/t9-,10-,13+,15+/m1/s1
InChIKeyCTIVZBHKUZPFEV-NRWDQBFYSA-N
XLogP1.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid?
The IUPAC name of 4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid (CID 162999465) is 4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid.
What is the SMILES notation for 4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid?
The canonical SMILES for 4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid is C=C(CCC(=O)O)C(=O)[C@]1(C)CC[C@@H]2[C@@H](C)C(=O)O[C@@H]21.
What is the InChIKey of 4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid?
The InChIKey is CTIVZBHKUZPFEV-NRWDQBFYSA-N. The full InChI is InChI=1S/C15H20O5/c1-8(4-5-11(16)17)12(18)15(3)7-6-10-9(2)14(19)20-13(10)15/h9-10,13H,1,4-7H2,2-3H3,(H,16,17)/t9-,10-,13+,15+/m1/s1.
What are the key properties of 4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid?
4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,3aR,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-carbonyl]pent-4-enoic acid is sourced from PubChem (CID 162999465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).