(5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C12H18O4 — CID 23262644

IUPAC(5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1CC2C[C@@H](OC3CCCCO3)C[C@H]2O1
InChIInChI=1S/C12H18O4/c13-11-6-8-5-9(7-10(8)16-11)15-12-3-1-2-4-14-12/h8-10,12H,1-7H2/t8?,9-,10-,12?/m1/s1
InChIKeyHYOOMULOWIAJAA-WDHPUFTPSA-N
MW226.27 g/mol
LogP1.62
Rot. Bonds2

About (5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 23262644) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID23262644
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1CC2C[C@@H](OC3CCCCO3)C[C@H]2O1
InChIInChI=1S/C12H18O4/c13-11-6-8-5-9(7-10(8)16-11)15-12-3-1-2-4-14-12/h8-10,12H,1-7H2/t8?,9-,10-,12?/m1/s1
InChIKeyHYOOMULOWIAJAA-WDHPUFTPSA-N
XLogP1.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-Hexahydro-2-oxo-5-[(tetrahydro-2H-pyran-2-yl)oxy]-2H-cyclopenta[b]furan-4-carboxaldehyde
CID 11107879
rel-(1aR,2aS,5aS,5bS)-Hexahydro-4H-oxireno[2',3':3,4]cyclopenta[1,2-b]furan-4-one
CID 12701298
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 15222216
(1aS,2aR,5aR,5bR)-Tetrahydro-1aH-oxireno[2',3':3,4]cyclopenta[1,2-b]furan-4(5bH)-one
CID 12701296
(3aR, 4R, 5R, 6aS)-4-[(3R)-3-Cyclohexyl-3-(tetrahydropyran-2-yloxy)propyl]-hexahydro-5-(tetrahydropyran-2-yloxy)-2H-cyclopenta[b]furan-2-one
CID 12070866
Methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 23563740
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 12770849
(1S,5R,6R,7R)-6-(4,4-difluoro-5-oxo-octyl)-7-tetrahydropyranyloxy-2-oxabicyclo[3.3.0]octan-3-one
CID 22842859
(3aR,4R,5R)-4-(4,4-difluoro-5-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67825158
(3aR,4R,5R)-4-(4,4-difluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71248651
(4R)-4-(4,4-difluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 89691780
(4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 89952428

Frequently Asked Questions

What is the IUPAC name of (5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 23262644) is (5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1CC2C[C@@H](OC3CCCCO3)C[C@H]2O1.
What is the InChIKey of (5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is HYOOMULOWIAJAA-WDHPUFTPSA-N. The full InChI is InChI=1S/C12H18O4/c13-11-6-8-5-9(7-10(8)16-11)15-12-3-1-2-4-14-12/h8-10,12H,1-7H2/t8?,9-,10-,12?/m1/s1.
What are the key properties of (5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 226.27 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6aR)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 23262644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).