butyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate

C13H22O4 — CID 25132202

IUPACbutyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@]2(CO2)CC(C)(C)O1
InChIInChI=1S/C13H22O4/c1-4-5-6-15-11(14)10-7-13(9-16-13)8-12(2,3)17-10/h10H,4-9H2,1-3H3/t10-,13+/m0/s1
InChIKeyLWWZIJSAEQXATC-GXFFZTMASA-N
MW242.31 g/mol
LogP2.06
Rot. Bonds4

About butyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate

butyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate (PubChem CID 25132202) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is butyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate.

Molecular Properties

Compound Namebutyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate
PubChem CID25132202
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namebutyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@]2(CO2)CC(C)(C)O1
InChIInChI=1S/C13H22O4/c1-4-5-6-15-11(14)10-7-13(9-16-13)8-12(2,3)17-10/h10H,4-9H2,1-3H3/t10-,13+/m0/s1
InChIKeyLWWZIJSAEQXATC-GXFFZTMASA-N
XLogP2.06
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate?
The IUPAC name of butyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate (CID 25132202) is butyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate.
What is the SMILES notation for butyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate?
The canonical SMILES for butyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate is CCCCOC(=O)[C@@H]1C[C@]2(CO2)CC(C)(C)O1.
What is the InChIKey of butyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate?
The InChIKey is LWWZIJSAEQXATC-GXFFZTMASA-N. The full InChI is InChI=1S/C13H22O4/c1-4-5-6-15-11(14)10-7-13(9-16-13)8-12(2,3)17-10/h10H,4-9H2,1-3H3/t10-,13+/m0/s1.
What are the key properties of butyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate?
butyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 25132202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).