[(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate

C15H22O6 — CID 138757017

IUPAC[(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCCC[C@@H]1[C@H]1CC2(COC1=O)OCCO2
InChIInChI=1S/C15H22O6/c1-10(16)21-13-5-3-2-4-11(13)12-8-15(9-18-14(12)17)19-6-7-20-15/h11-13H,2-9H2,1H3/t11-,12-,13-/m1/s1
InChIKeyNRVYFIORTRKNNT-JHJVBQTASA-N
MW298.33 g/mol
LogP1.41
Rot. Bonds2

About [(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate

[(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate (PubChem CID 138757017) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is [(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate
PubChem CID138757017
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name[(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CCCC[C@@H]1[C@H]1CC2(COC1=O)OCCO2
InChIInChI=1S/C15H22O6/c1-10(16)21-13-5-3-2-4-11(13)12-8-15(9-18-14(12)17)19-6-7-20-15/h11-13H,2-9H2,1H3/t11-,12-,13-/m1/s1
InChIKeyNRVYFIORTRKNNT-JHJVBQTASA-N
XLogP1.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate with MolForge

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Related Compounds

Methyl 3-(1,4-dioxaspiro[4.5]dec-6-yl)propanoate
CID 3791580
methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 11506757
Methyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 67511443
Ethyl 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoate
CID 10562135
Tert-butyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanoate
CID 85424235
ethyl (5R,9S)-1,6-dioxaspiro[4.5]decane-9-carboxylate
CID 101378579
(3aS,7aR)-7,7-diethoxy-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2-one
CID 102179770
(2Rs)-2-{(1r,4r,5s)-2,2-dimethoxy-7,8-dioxa-bicyclo[3.2.1]octan-4-yl}cyclohexan-1-one
CID 129756131
(4S,5S)-4-methyl-5-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]oxolan-2-one
CID 134938288
(4a'S,6a'r,10a'r,10b'r)-octahydro-1'h-spiro[[1,3]dioxolane-2,2'-pyrano[2,3-c]chromen]-5'(3'h)-one
CID 138756967
(1'R,4'aS,8'aR)-1'-methylspiro[1,3-dioxolane-2,5'-4,4a,6,7,8,8a-hexahydro-1H-isochromene]-3'-one
CID 21676663
(1'R,4'aS,8'aS)-1'-methylspiro[1,3-dioxolane-2,5'-4,4a,6,7,8,8a-hexahydro-1H-isochromene]-3'-one
CID 21676664

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate?
The IUPAC name of [(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate (CID 138757017) is [(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate.
What is the SMILES notation for [(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate?
The canonical SMILES for [(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate is CC(=O)O[C@@H]1CCCC[C@@H]1[C@H]1CC2(COC1=O)OCCO2.
What is the InChIKey of [(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate?
The InChIKey is NRVYFIORTRKNNT-JHJVBQTASA-N. The full InChI is InChI=1S/C15H22O6/c1-10(16)21-13-5-3-2-4-11(13)12-8-15(9-18-14(12)17)19-6-7-20-15/h11-13H,2-9H2,1H3/t11-,12-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate?
[(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate has a molecular weight of 298.33 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(7R)-8-oxo-1,4,9-trioxaspiro[4.5]decan-7-yl]cyclohexyl] acetate is sourced from PubChem (CID 138757017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).