3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid

C15H20O5 — CID 15143694

IUPAC3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid
SMILESC=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O
InChIInChI=1S/C15H20O5/c1-8-4-5-10-9(2)14(18)20-13(10)15(3,19)11(8)6-7-12(16)17/h10,13,19H,2,4-7H2,1,3H3,(H,16,17)/t10-,13+,15+/m0/s1
InChIKeyPPUVIGSDWLRHCY-PSOPSSQASA-N
MW280.32 g/mol
LogP1.81
Rot. Bonds3

About 3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid

3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid (PubChem CID 15143694) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid
PubChem CID15143694
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid
SMILESC=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O
InChIInChI=1S/C15H20O5/c1-8-4-5-10-9(2)14(18)20-13(10)15(3,19)11(8)6-7-12(16)17/h10,13,19H,2,4-7H2,1,3H3,(H,16,17)/t10-,13+,15+/m0/s1
InChIKeyPPUVIGSDWLRHCY-PSOPSSQASA-N
XLogP1.81
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid?
The IUPAC name of 3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid (CID 15143694) is 3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid.
What is the SMILES notation for 3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid?
The canonical SMILES for 3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid is C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O.
What is the InChIKey of 3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid?
The InChIKey is PPUVIGSDWLRHCY-PSOPSSQASA-N. The full InChI is InChI=1S/C15H20O5/c1-8-4-5-10-9(2)14(18)20-13(10)15(3,19)11(8)6-7-12(16)17/h10,13,19H,2,4-7H2,1,3H3,(H,16,17)/t10-,13+,15+/m0/s1.
What are the key properties of 3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid?
3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid is sourced from PubChem (CID 15143694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).