(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C18H20O4 — CID 59878870

IUPAC(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1/C=C/C(=O)COc1ccccc1
InChIInChI=1S/C18H20O4/c1-12-9-17-16(10-18(20)22-17)15(12)8-7-13(19)11-21-14-5-3-2-4-6-14/h2-8,12,15-17H,9-11H2,1H3/b8-7+/t12-,15+,16-,17+/m1/s1
InChIKeyPSTAVFUOLDFROM-JIFDRLEHSA-N
MW300.35 g/mol
LogP2.78
Rot. Bonds5

About (3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 59878870) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID59878870
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1/C=C/C(=O)COc1ccccc1
InChIInChI=1S/C18H20O4/c1-12-9-17-16(10-18(20)22-17)15(12)8-7-13(19)11-21-14-5-3-2-4-6-14/h2-8,12,15-17H,9-11H2,1H3/b8-7+/t12-,15+,16-,17+/m1/s1
InChIKeyPSTAVFUOLDFROM-JIFDRLEHSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 59878870) is (3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1/C=C/C(=O)COc1ccccc1.
What is the InChIKey of (3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is PSTAVFUOLDFROM-JIFDRLEHSA-N. The full InChI is InChI=1S/C18H20O4/c1-12-9-17-16(10-18(20)22-17)15(12)8-7-13(19)11-21-14-5-3-2-4-6-14/h2-8,12,15-17H,9-11H2,1H3/b8-7+/t12-,15+,16-,17+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 300.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 59878870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).