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

C13H22O5 — CID 143329158

IUPACethane;methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate
SMILESCC.COC(=O)C[C@@H]1C[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C11H16O5.C2H6/c1-11(2)15-7-4-6(5-8(12)14-3)9(13)10(7)16-11;1-2/h6-7,10H,4-5H2,1-3H3;1-2H3/t6-,7+,10+;/m0./s1
InChIKeyPPWYRMORQWGADN-LVJSCHTASA-N
MW258.31 g/mol
LogP1.68
Rot. Bonds2

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

ethane;methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate (PubChem CID 143329158) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ethane;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 Nameethane;methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate
PubChem CID143329158
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameethane;methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate
SMILESCC.COC(=O)C[C@@H]1C[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C11H16O5.C2H6/c1-11(2)15-7-4-6(5-8(12)14-3)9(13)10(7)16-11;1-2/h6-7,10H,4-5H2,1-3H3;1-2H3/t6-,7+,10+;/m0./s1
InChIKeyPPWYRMORQWGADN-LVJSCHTASA-N
XLogP1.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate (CID 143329158) is ethane;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 ethane;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 ethane;methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate is CC.COC(=O)C[C@@H]1C[C@H]2OC(C)(C)O[C@H]2C1=O.
What is the InChIKey of ethane;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 PPWYRMORQWGADN-LVJSCHTASA-N. The full InChI is InChI=1S/C11H16O5.C2H6/c1-11(2)15-7-4-6(5-8(12)14-3)9(13)10(7)16-11;1-2/h6-7,10H,4-5H2,1-3H3;1-2H3/t6-,7+,10+;/m0./s1.
What are the key properties of ethane;methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate?
ethane;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 258.31 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 143329158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).