7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one

C9H14O4 — CID 567228

IUPAC7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1CO)OCCO2
InChIInChI=1S/C9H14O4/c10-6-7-5-9(2-1-8(7)11)12-3-4-13-9/h7,10H,1-6H2
InChIKeyZGCCFZTVOBTHTB-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.09
Rot. Bonds1

About 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one

7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 567228) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID567228
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1CO)OCCO2
InChIInChI=1S/C9H14O4/c10-6-7-5-9(2-1-8(7)11)12-3-4-13-9/h7,10H,1-6H2
InChIKeyZGCCFZTVOBTHTB-UHFFFAOYSA-N
XLogP0.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 4088708
1,4-Dioxaspiro[4.5]decane-7-carboxylic acid
CID 567492
Ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 559688
ethyl (7R,8S)-8-hydroxy-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 11458870
7,7-Bis-hydroxymethyl-1,4-dioxaspiro[4.5]decan-8-one
CID 567221
1,4-Dioxaspiro[4.5]decane-7-carboxylic acid, 8-hydroxy-, ethyl ester
CID 567364
7,7,9,9-Tetrakis-hydroxymethyl-1,4-dioxa-spiro[4.5]decan-8-one
CID 582174
8-Oxo-1,4-dioxaspiro[4.5]decane-7-carboxylic acid
CID 21991118
7-Hydroxymethyl-7-methyl-1,4-dioxaspiro[4.5]decan-8-one
CID 45096686
(7R,8S)-8-hydroxy-1,4-dioxaspiro[4.5]decane-7-carboxylic acid
CID 70385905
(7R)-1,4-dioxaspiro[4.5]decane-7-carboxylic acid
CID 70440459
ethyl (7R)-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 95732062

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one (CID 567228) is 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one is O=C1CCC2(CC1CO)OCCO2.
What is the InChIKey of 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is ZGCCFZTVOBTHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c10-6-7-5-9(2-1-8(7)11)12-3-4-13-9/h7,10H,1-6H2.
What are the key properties of 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one?
7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 186.21 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 567228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).