(3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C12H20O4 — CID 22813163

IUPAC(3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCOC(OCC)[C@H]1CC[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C12H20O4/c1-3-14-12(15-4-2)8-5-6-10-9(8)7-11(13)16-10/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyOMVBZAOTIKSIOI-AEJSXWLSSA-N
MW228.29 g/mol
LogP1.73
Rot. Bonds5

About (3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22813163) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID22813163
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCOC(OCC)[C@H]1CC[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C12H20O4/c1-3-14-12(15-4-2)8-5-6-10-9(8)7-11(13)16-10/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyOMVBZAOTIKSIOI-AEJSXWLSSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22813163) is (3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCOC(OCC)[C@H]1CC[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is OMVBZAOTIKSIOI-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-14-12(15-4-2)8-5-6-10-9(8)7-11(13)16-10/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of (3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-4-(diethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22813163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).