ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate

C13H22O4 — CID 102298649

IUPACethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCO[C@]12CCCC(O)C2
InChIInChI=1S/C13H22O4/c1-2-16-12(15)8-10-5-7-17-13(10)6-3-4-11(14)9-13/h10-11,14H,2-9H2,1H3/t10-,11?,13-/m0/s1
InChIKeyCUGHAFLNBAAZOL-BJEKPXQXSA-N
MW242.31 g/mol
LogP1.65
Rot. Bonds3

About ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate

ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate (PubChem CID 102298649) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate
PubChem CID102298649
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCO[C@]12CCCC(O)C2
InChIInChI=1S/C13H22O4/c1-2-16-12(15)8-10-5-7-17-13(10)6-3-4-11(14)9-13/h10-11,14H,2-9H2,1H3/t10-,11?,13-/m0/s1
InChIKeyCUGHAFLNBAAZOL-BJEKPXQXSA-N
XLogP1.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(8-oxo-1-oxaspiro[4.4]nonan-4-yl)acetate
CID 52915698
trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate
CID 14958532
ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate
CID 95170239
ethyl 2-(1-oxaspiro[4.5]decan-8-yl)acetate
CID 69067707
ethyl 2-[(1S,3R)-3-hydroxycyclohexyl]acetate;ethyl 2-[(1S,3S)-3-hydroxycyclohexyl]acetate
CID 159851625
ethyl 2-[1,4-dioxaspiro[4.5]decan-7-yl(formyl)amino]acetate
CID 141040486
ethyl 2-(2,2,6,6-tetramethyloxan-4-yl)acetate
CID 54474466
ethyl 2-(6-oxaspiro[4.5]decan-9-ylamino)acetate
CID 79895269
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
ethyl 2-(3-oxaspiro[5.5]undecan-4-yl)acetate
CID 134907720
ethyl 2-(1,4-dioxospiro[4.5]decan-10-yl)acetate
CID 101195037
ethyl 2-(4,4-dimethyloxan-2-yl)acetate
CID 10375536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate?
The IUPAC name of ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate (CID 102298649) is ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate is CCOC(=O)C[C@@H]1CCO[C@]12CCCC(O)C2.
What is the InChIKey of ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate?
The InChIKey is CUGHAFLNBAAZOL-BJEKPXQXSA-N. The full InChI is InChI=1S/C13H22O4/c1-2-16-12(15)8-10-5-7-17-13(10)6-3-4-11(14)9-13/h10-11,14H,2-9H2,1H3/t10-,11?,13-/m0/s1.
What are the key properties of ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate?
ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate has a molecular weight of 242.31 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S,5S)-7-hydroxy-1-oxaspiro[4.5]decan-4-yl]acetate is sourced from PubChem (CID 102298649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).