(3aR,4S,5R,6aS)-4-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C12H20O4 — CID 57198522

IUPAC(3aR,4S,5R,6aS)-4-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCOC(C)(OC)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C12H20O4/c1-7-5-9-8(6-10(13)16-9)11(7)12(2,14-3)15-4/h7-9,11H,5-6H2,1-4H3/t7-,8+,9+,11+/m1/s1
InChIKeyKGJYGEPEPOAWSW-HJGDQZAQSA-N
MW228.29 g/mol
LogP1.58
Rot. Bonds3

About (3aR,4S,5R,6aS)-4-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4S,5R,6aS)-4-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 57198522) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-4-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-4-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID57198522
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3aR,4S,5R,6aS)-4-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCOC(C)(OC)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C12H20O4/c1-7-5-9-8(6-10(13)16-9)11(7)12(2,14-3)15-4/h7-9,11H,5-6H2,1-4H3/t7-,8+,9+,11+/m1/s1
InChIKeyKGJYGEPEPOAWSW-HJGDQZAQSA-N
XLogP1.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.58
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-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R,6aS)-4-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 57198522) is (3aR,4S,5R,6aS)-4-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R,6aS)-4-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R,6aS)-4-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is COC(C)(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-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is KGJYGEPEPOAWSW-HJGDQZAQSA-N. The full InChI is InChI=1S/C12H20O4/c1-7-5-9-8(6-10(13)16-9)11(7)12(2,14-3)15-4/h7-9,11H,5-6H2,1-4H3/t7-,8+,9+,11+/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-4-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R,6aS)-4-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.58, 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-(1,1-dimethoxyethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 57198522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).