methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate

C11H16O5 — CID 11492326

IUPACmethyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C11H16O5/c1-11(2)15-7-4-6(5-8(12)14-3)9(13)10(7)16-11/h6-7,10H,4-5H2,1-3H3/t6-,7+,10+/m0/s1
InChIKeyQOMSKGMNYWDEAU-NYNCVSEMSA-N
MW228.24 g/mol
LogP0.66
Rot. Bonds2

About methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate

methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate (PubChem CID 11492326) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate
PubChem CID11492326
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C11H16O5/c1-11(2)15-7-4-6(5-8(12)14-3)9(13)10(7)16-11/h6-7,10H,4-5H2,1-3H3/t6-,7+,10+/m0/s1
InChIKeyQOMSKGMNYWDEAU-NYNCVSEMSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate with MolForge

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Related Compounds

Methyl (3as,4r,5rs,6as)-4-(2-methoxy-2-oxo-ethyl)-2,2-dimethyl-6-oxotetrahydro-3ah-cyclo-penta[d][1,3]dioxole-5-carboxylate
CID 129749316
Methyl [(3as,4rs,6as)-2,2-dimethyl-6-oxotetra-hydro-3ah-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 129749676
ethyl (4S)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate
CID 134856347
ethyl (3aR,4S,6aR)-2,2,3a-trimethyl-6-oxo-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxole-4-carboxylate
CID 135009073
Hmrrqimjbqffsk-drtbcbbwsa-
CID 10353717
ethyl 2-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11042480
ethyl 2-[(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11107108
methyl 2-[(3aS,5R,6aS)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate
CID 57620277
5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-dicarboxylate
CID 57999145
(3aR,5S,6aR)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 58114282
(3aS,5R,6aS)-2,2-dimethyl-5-(2-oxopropyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 58114289
(6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 59355586

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate?
The IUPAC name of methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate (CID 11492326) is methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate is COC(=O)C[C@@H]1C[C@H]2OC(C)(C)O[C@H]2C1=O.
What is the InChIKey of methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate?
The InChIKey is QOMSKGMNYWDEAU-NYNCVSEMSA-N. The full InChI is InChI=1S/C11H16O5/c1-11(2)15-7-4-6(5-8(12)14-3)9(13)10(7)16-11/h6-7,10H,4-5H2,1-3H3/t6-,7+,10+/m0/s1.
What are the key properties of methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate?
methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate has a molecular weight of 228.24 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate is sourced from PubChem (CID 11492326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).