ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate

C12H20O4 — CID 101378578

IUPACethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate
SMILESCCOC(=O)[C@H]1CCO[C@]2(CCCCO2)C1
InChIInChI=1S/C12H20O4/c1-2-14-11(13)10-5-8-16-12(9-10)6-3-4-7-15-12/h10H,2-9H2,1H3/t10-,12+/m0/s1
InChIKeyBTLPNOOIFRNGIY-CMPLNLGQSA-N
MW228.29 g/mol
LogP1.87
Rot. Bonds2

About ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate

ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate (PubChem CID 101378578) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate
PubChem CID101378578
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate
SMILESCCOC(=O)[C@H]1CCO[C@]2(CCCCO2)C1
InChIInChI=1S/C12H20O4/c1-2-14-11(13)10-5-8-16-12(9-10)6-3-4-7-15-12/h10H,2-9H2,1H3/t10-,12+/m0/s1
InChIKeyBTLPNOOIFRNGIY-CMPLNLGQSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
ethyl 1-oxaspiro[4.5]decane-7-carboxylate
CID 70215305
ethyl (5R,7R)-4,8-dioxadispiro[4.1.47.35]tetradecane-13-carboxylate
CID 15833866
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
CID 139462864
ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 159011584
diethyl (6R)-1,7-dioxaspiro[5.5]undecane-4,4-dicarboxylate
CID 134998609
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 1-(5-oxaspiro[3.5]nonan-8-yl)piperidine-4-carboxylate
CID 79920218
ethyl (7R,8R)-8-(propylamino)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 14552387
ethyl (7S,8S)-8-(propylamino)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 18632328
(1-ethoxycyclopentyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 116747768
(1-ethoxycyclohexyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 116748384

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate?
The IUPAC name of ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate (CID 101378578) is ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate.
What is the SMILES notation for ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate?
The canonical SMILES for ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate is CCOC(=O)[C@H]1CCO[C@]2(CCCCO2)C1.
What is the InChIKey of ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate?
The InChIKey is BTLPNOOIFRNGIY-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-14-11(13)10-5-8-16-12(9-10)6-3-4-7-15-12/h10H,2-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate?
ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate is sourced from PubChem (CID 101378578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).