ethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate

C13H20O5 — CID 10934095

IUPACethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate
SMILESCCOC(=O)C1CC[C@@H]2OC(C)(C)O[C@@H]2CC1=O
InChIInChI=1S/C13H20O5/c1-4-16-12(15)8-5-6-10-11(7-9(8)14)18-13(2,3)17-10/h8,10-11H,4-7H2,1-3H3/t8?,10-,11+/m0/s1
InChIKeyWUKHJPNMDDZBKZ-JCBFREDQSA-N
MW256.30 g/mol
LogP1.44
Rot. Bonds2

About ethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate

ethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate (PubChem CID 10934095) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate
PubChem CID10934095
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate
SMILESCCOC(=O)C1CC[C@@H]2OC(C)(C)O[C@@H]2CC1=O
InChIInChI=1S/C13H20O5/c1-4-16-12(15)8-5-6-10-11(7-9(8)14)18-13(2,3)17-10/h8,10-11H,4-7H2,1-3H3/t8?,10-,11+/m0/s1
InChIKeyWUKHJPNMDDZBKZ-JCBFREDQSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate?
The IUPAC name of ethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate (CID 10934095) is ethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate.
What is the SMILES notation for ethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate?
The canonical SMILES for ethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate is CCOC(=O)C1CC[C@@H]2OC(C)(C)O[C@@H]2CC1=O.
What is the InChIKey of ethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate?
The InChIKey is WUKHJPNMDDZBKZ-JCBFREDQSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-16-12(15)8-5-6-10-11(7-9(8)14)18-13(2,3)17-10/h8,10-11H,4-7H2,1-3H3/t8?,10-,11+/m0/s1.
What are the key properties of ethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate?
ethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aS)-2,2-dimethyl-5-oxo-3a,4,6,7,8,8a-hexahydrocyclohepta[d][1,3]dioxole-6-carboxylate is sourced from PubChem (CID 10934095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).