8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one

C9H14O5 — CID 504287

IUPAC8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one
SMILESCC1(C)OCC2(CC(CO)OC2=O)O1
InChIInChI=1S/C9H14O5/c1-8(2)12-5-9(14-8)3-6(4-10)13-7(9)11/h6,10H,3-5H2,1-2H3
InChIKeyMKEDFKXWXPRDIO-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.18
Rot. Bonds1

About 8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one

8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one (PubChem CID 504287) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one
PubChem CID504287
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one
SMILESCC1(C)OCC2(CC(CO)OC2=O)O1
InChIInChI=1S/C9H14O5/c1-8(2)12-5-9(14-8)3-6(4-10)13-7(9)11/h6,10H,3-5H2,1-2H3
InChIKeyMKEDFKXWXPRDIO-UHFFFAOYSA-N
XLogP-0.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
The IUPAC name of 8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one (CID 504287) is 8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one.
What is the SMILES notation for 8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
The canonical SMILES for 8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one is CC1(C)OCC2(CC(CO)OC2=O)O1.
What is the InChIKey of 8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
The InChIKey is MKEDFKXWXPRDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-8(2)12-5-9(14-8)3-6(4-10)13-7(9)11/h6,10H,3-5H2,1-2H3.
What are the key properties of 8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one has a molecular weight of 202.21 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one is sourced from PubChem (CID 504287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).