[(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate

C12H18O5 — CID 10752658

IUPAC[(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@H](CO)[C@]12CCC(=O)O2
InChIInChI=1S/C12H18O5/c1-8(14)16-7-10-3-2-9(6-13)12(10)5-4-11(15)17-12/h9-10,13H,2-7H2,1H3/t9-,10+,12-/m1/s1
InChIKeyFJDYHSPQLKNXMN-JFGNBEQYSA-N
MW242.27 g/mol
LogP0.64
Rot. Bonds3

About [(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate

[(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate (PubChem CID 10752658) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate.

Molecular Properties

Compound Name[(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate
PubChem CID10752658
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@H](CO)[C@]12CCC(=O)O2
InChIInChI=1S/C12H18O5/c1-8(14)16-7-10-3-2-9(6-13)12(10)5-4-11(15)17-12/h9-10,13H,2-7H2,1H3/t9-,10+,12-/m1/s1
InChIKeyFJDYHSPQLKNXMN-JFGNBEQYSA-N
XLogP0.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate with MolForge

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Related Compounds

Tert-butyl 2-(2-hydroxyethyl)cyclopentane-1-carboxylate
CID 135011724
(5S,8S,9S)-9-hydroxy-8-(2-hydroxy-2-methylpropyl)-9-methyl-2-oxaspiro[4.4]nonan-1-one
CID 164683870
ethyl 2-[(1S,2S,4R)-2,4-dihydroxy-4-methyl-2-propan-2-ylcyclopentyl]acetate
CID 10705458
2-(3,3-Dimethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-6-yl)acetic acid
CID 129994916
Tert-butyl 2-[2-(hydroxymethyl)cyclopentyl]acetate
CID 14609035
tert-butyl 2-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]acetate
CID 14609036
3-[1-(2,4-Diethylcyclopentyl)-1-hydroxyethyl]oxolan-2-one
CID 20608169
3-[2-(2,4-Diethylcyclopentyl)-1-hydroxyethyl]oxolan-2-one
CID 20608171
3-[(2,4-Diethylcyclopentyl)-hydroxymethyl]oxolan-2-one
CID 20608172
Tert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentanecarboxylate
CID 58557598
(3aR,4S,5R,6aS)-4-[(3S)-3-hydroxybutyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59146603
(7R,8S)-8-methoxycarbonyl-1-oxaspiro[4.4]nonane-7-carboxylic acid
CID 60078248

Frequently Asked Questions

What is the IUPAC name of [(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate?
The IUPAC name of [(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate (CID 10752658) is [(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate.
What is the SMILES notation for [(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate?
The canonical SMILES for [(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate is CC(=O)OC[C@@H]1CC[C@H](CO)[C@]12CCC(=O)O2.
What is the InChIKey of [(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate?
The InChIKey is FJDYHSPQLKNXMN-JFGNBEQYSA-N. The full InChI is InChI=1S/C12H18O5/c1-8(14)16-7-10-3-2-9(6-13)12(10)5-4-11(15)17-12/h9-10,13H,2-7H2,1H3/t9-,10+,12-/m1/s1.
What are the key properties of [(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate?
[(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate has a molecular weight of 242.27 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R,9S)-6-(hydroxymethyl)-2-oxo-1-oxaspiro[4.4]nonan-9-yl]methyl acetate is sourced from PubChem (CID 10752658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).