(3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C9H13FO3 — CID 25020820

IUPAC(3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCO[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CF
InChIInChI=1S/C9H13FO3/c1-12-7-3-8-5(6(7)4-10)2-9(11)13-8/h5-8H,2-4H2,1H3/t5-,6-,7-,8+/m1/s1
InChIKeyHSDDVPFQNIJDHD-XUTVFYLZSA-N
MW188.20 g/mol
LogP0.92
Rot. Bonds2

About (3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 25020820) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID25020820
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Name(3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCO[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CF
InChIInChI=1S/C9H13FO3/c1-12-7-3-8-5(6(7)4-10)2-9(11)13-8/h5-8H,2-4H2,1H3/t5-,6-,7-,8+/m1/s1
InChIKeyHSDDVPFQNIJDHD-XUTVFYLZSA-N
XLogP0.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 25020820) is (3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CO[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@H]1CF.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is HSDDVPFQNIJDHD-XUTVFYLZSA-N. The full InChI is InChI=1S/C9H13FO3/c1-12-7-3-8-5(6(7)4-10)2-9(11)13-8/h5-8H,2-4H2,1H3/t5-,6-,7-,8+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 188.20 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-(fluoromethyl)-5-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 25020820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).