(6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

C21H20O3 — CID 139254493

IUPAC(6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESO=C1C[C@H]2CCCC2=C1c1ccc(C2=C3COC[C@@H]3CC2=O)cc1
InChIInChI=1S/C21H20O3/c22-18-8-14-2-1-3-16(14)20(18)12-4-6-13(7-5-12)21-17-11-24-10-15(17)9-19(21)23/h4-7,14-15H,1-3,8-11H2/t14-,15+/m1/s1
InChIKeyXHEBKAJEZXBIMA-CABCVRRESA-N
MW320.39 g/mol
LogP3.59
Rot. Bonds2

About (6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

(6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 139254493) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID139254493
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name(6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESO=C1C[C@H]2CCCC2=C1c1ccc(C2=C3COC[C@@H]3CC2=O)cc1
InChIInChI=1S/C21H20O3/c22-18-8-14-2-1-3-16(14)20(18)12-4-6-13(7-5-12)21-17-11-24-10-15(17)9-19(21)23/h4-7,14-15H,1-3,8-11H2/t14-,15+/m1/s1
InChIKeyXHEBKAJEZXBIMA-CABCVRRESA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 139254493) is (6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is O=C1C[C@H]2CCCC2=C1c1ccc(C2=C3COC[C@@H]3CC2=O)cc1.
What is the InChIKey of (6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is XHEBKAJEZXBIMA-CABCVRRESA-N. The full InChI is InChI=1S/C21H20O3/c22-18-8-14-2-1-3-16(14)20(18)12-4-6-13(7-5-12)21-17-11-24-10-15(17)9-19(21)23/h4-7,14-15H,1-3,8-11H2/t14-,15+/m1/s1.
What are the key properties of (6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
(6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 320.39 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-4-[4-[(3aR)-2-oxo-3a,4,5,6-tetrahydro-3H-pentalen-1-yl]phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 139254493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).