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

C11H16O4 — CID 59909458

IUPAC(3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[C@@H]1CC2OC(=O)C[C@@H]2[C@H]1C1OCCO1
InChIInChI=1S/C11H16O4/c1-6-4-8-7(5-9(12)15-8)10(6)11-13-2-3-14-11/h6-8,10-11H,2-5H2,1H3/t6-,7+,8?,10+/m1/s1
InChIKeyOLZURAFOOGAKJC-ABFRNEGJSA-N
MW212.24 g/mol
LogP0.95
Rot. Bonds1

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

(3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 59909458) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID59909458
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[C@@H]1CC2OC(=O)C[C@@H]2[C@H]1C1OCCO1
InChIInChI=1S/C11H16O4/c1-6-4-8-7(5-9(12)15-8)10(6)11-13-2-3-14-11/h6-8,10-11H,2-5H2,1H3/t6-,7+,8?,10+/m1/s1
InChIKeyOLZURAFOOGAKJC-ABFRNEGJSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

(3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
CID 56595625
1-[(3-Fluoro-3,4-dimethyloxetan-2-yl)oxymethyl]-5,6-dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 123421424
(3aR,4R,5R,6aS)-4-[3-(Ethyleneketal)decanyl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one
CID 15003068
ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
CID 138984492
3-Oxabicyclo[3.3.0]octan-2-one, 4,7,7-tris(methoxy)-
CID 566262
(1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 10040592
methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate
CID 10061674
(3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 11391305
methyl 2-[(3aR,5R,6R,6aR)-5-hexyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 16664648
methyl 2-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-pentyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 16664772
methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 16664773
(1S,5R,6R,7R)-6-(3,3-ethylenedioxyoctyl)-7-hydroxy-2-oxabicyclo[3.3.0]octan-3-one
CID 14674517

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 59909458) is (3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C[C@@H]1CC2OC(=O)C[C@@H]2[C@H]1C1OCCO1.
What is the InChIKey of (3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is OLZURAFOOGAKJC-ABFRNEGJSA-N. The full InChI is InChI=1S/C11H16O4/c1-6-4-8-7(5-9(12)15-8)10(6)11-13-2-3-14-11/h6-8,10-11H,2-5H2,1H3/t6-,7+,8?,10+/m1/s1.
What are the key properties of (3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 212.24 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R)-4-(1,3-dioxolan-2-yl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 59909458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).