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

C12H20O6 — CID 67344217

IUPAC(3aS,4R,5S,6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCOCOC[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1OCOC
InChIInChI=1S/C12H20O6/c1-14-6-16-5-9-8-3-12(13)18-11(8)4-10(9)17-7-15-2/h8-11H,3-7H2,1-2H3/t8-,9-,10-,11+/m0/s1
InChIKeyINGWVTVSTNTPRK-XWLWVQCSSA-N
MW260.29 g/mol
LogP0.55
Rot. Bonds7

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

(3aS,4R,5S,6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 67344217) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3aS,4R,5S,6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4R,5S,6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID67344217
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(3aS,4R,5S,6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCOCOC[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1OCOC
InChIInChI=1S/C12H20O6/c1-14-6-16-5-9-8-3-12(13)18-11(8)4-10(9)17-7-15-2/h8-11H,3-7H2,1-2H3/t8-,9-,10-,11+/m0/s1
InChIKeyINGWVTVSTNTPRK-XWLWVQCSSA-N
XLogP0.55
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4R,5S,6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 67344217) is (3aS,4R,5S,6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4R,5S,6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4R,5S,6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is COCOC[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@H]1OCOC.
What is the InChIKey of (3aS,4R,5S,6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is INGWVTVSTNTPRK-XWLWVQCSSA-N. The full InChI is InChI=1S/C12H20O6/c1-14-6-16-5-9-8-3-12(13)18-11(8)4-10(9)17-7-15-2/h8-11H,3-7H2,1-2H3/t8-,9-,10-,11+/m0/s1.
What are the key properties of (3aS,4R,5S,6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4R,5S,6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 260.29 g/mol, XLogP of 0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 67344217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).