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

C11H18O4 — CID 22805157

IUPAC(3aR,4S,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCOC(OC)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C11H18O4/c1-6-4-8-7(5-9(12)15-8)10(6)11(13-2)14-3/h6-8,10-11H,4-5H2,1-3H3/t6-,7+,8+,10+/m1/s1
InChIKeyUBSICDFKRRZZMP-VEVYYDQMSA-N
MW214.26 g/mol
LogP1.19
Rot. Bonds3

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

(3aR,4S,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22805157) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID22805157
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(3aR,4S,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCOC(OC)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C11H18O4/c1-6-4-8-7(5-9(12)15-8)10(6)11(13-2)14-3/h6-8,10-11H,4-5H2,1-3H3/t6-,7+,8+,10+/m1/s1
InChIKeyUBSICDFKRRZZMP-VEVYYDQMSA-N
XLogP1.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.19
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,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22805157) is (3aR,4S,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is COC(OC)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C.
What is the InChIKey of (3aR,4S,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is UBSICDFKRRZZMP-VEVYYDQMSA-N. The full InChI is InChI=1S/C11H18O4/c1-6-4-8-7(5-9(12)15-8)10(6)11(13-2)14-3/h6-8,10-11H,4-5H2,1-3H3/t6-,7+,8+,10+/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 214.26 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22805157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).