(3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

C12H20O6 — CID 11391305

IUPAC(3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCOCO[C@@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@]1(C)OCOC
InChIInChI=1S/C12H20O6/c1-12(17-7-15-3)5-9-8(4-10(13)18-9)11(12)16-6-14-2/h8-9,11H,4-7H2,1-3H3/t8-,9-,11-,12-/m1/s1
InChIKeyIDBXYTDRBLXLRC-CNVPUSNMSA-N
MW260.29 g/mol
LogP0.69
Rot. Bonds6

About (3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 11391305) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID11391305
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCOCO[C@@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@]1(C)OCOC
InChIInChI=1S/C12H20O6/c1-12(17-7-15-3)5-9-8(4-10(13)18-9)11(12)16-6-14-2/h8-9,11H,4-7H2,1-3H3/t8-,9-,11-,12-/m1/s1
InChIKeyIDBXYTDRBLXLRC-CNVPUSNMSA-N
XLogP0.69
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-Ethyl-5,6-dihydroxyhexahydro-2H-cyclopenta[b]furan-2-one
CID 395127
(1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one
CID 71603025
Endo,exo-7,8-dihydroxy-exo-7-methyl-
CID 131205297
methyl 2-[(2S,3S,4R,5R)-2,3,4,5-tetrakis(methoxymethoxy)cyclopentyl]acetate
CID 134916368
tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
CID 134916602
Exo,endo-7,8-dihydroxy-endo-7-methyl-
CID 168306896
(3As,4s,6ar)-4-(methoxymethoxy)hexahydro-1h-cyclopenta[c]furan-1-one
CID 172645651
Cyclopentylacetate, 2,3-O-isopropylidene-5-[(2-methoxycarbonyl)propyl]-
CID 539825
2-Oxabicyclo[4.3.0]nonan-3-one, 4-endo-methyl-8,9-O-exo-isopropylidene-, (Z)
CID 611039
Cyclopentanol, 2,3-O-isopropylidene-5[(2-methoxycarbonyl)propyl]-
CID 618183
(1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 10040592
[(3aR,4S,5S,6S,6aR)-5,6-diacetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl] acetate
CID 10614139

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 11391305) is (3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is COCO[C@@H]1[C@@H]2CC(=O)O[C@@H]2C[C@@]1(C)OCOC.
What is the InChIKey of (3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is IDBXYTDRBLXLRC-CNVPUSNMSA-N. The full InChI is InChI=1S/C12H20O6/c1-12(17-7-15-3)5-9-8(4-10(13)18-9)11(12)16-6-14-2/h8-9,11H,4-7H2,1-3H3/t8-,9-,11-,12-/m1/s1.
What are the key properties of (3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 260.29 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 11391305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).