2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid

C13H22O6 — CID 19758035

IUPAC2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)OC(O)C1OC2(CCCCC2)OC1C(=O)O
InChIInChI=1S/C13H22O6/c1-8(2)17-12(16)10-9(11(14)15)18-13(19-10)6-4-3-5-7-13/h8-10,12,16H,3-7H2,1-2H3,(H,14,15)
InChIKeyLBCFGLMTBXXIOY-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.26
Rot. Bonds4

About 2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid

2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid (PubChem CID 19758035) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
PubChem CID19758035
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)OC(O)C1OC2(CCCCC2)OC1C(=O)O
InChIInChI=1S/C13H22O6/c1-8(2)17-12(16)10-9(11(14)15)18-13(19-10)6-4-3-5-7-13/h8-10,12,16H,3-7H2,1-2H3,(H,14,15)
InChIKeyLBCFGLMTBXXIOY-UHFFFAOYSA-N
XLogP1.26
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-one
CID 162647725
(4R)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-one
CID 162656765
(2R,3R)-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxybutanoic acid
CID 162969000
1,4-Dioxaspiro[4.5]decane-2-acetic acid, 3-oxo-, (2S)-
CID 10262666
[(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate
CID 42643571
[(2R,3S,4R)-2-heptoxycarbonyloxy-4-hydroxy-5-oxooxolan-3-yl] heptyl carbonate
CID 44276378
heptyl [(2R,3S)-3-hydroxy-5-oxooxolan-2-yl] carbonate
CID 44276400
[(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl] heptyl carbonate
CID 44276402
(+)-2,3-Cyclohexylidene-L-erythruronic acid
CID 4441237
GlyTouCan:G92951XJ
CID 89520127
(6-hydroxy-5-oxospiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate
CID 130374800
(6-hydroxy-4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-cyclohexane]-1'-yl) 2,2-difluoropropanoate
CID 130374842

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid (CID 19758035) is 2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid is CC(C)OC(O)C1OC2(CCCCC2)OC1C(=O)O.
What is the InChIKey of 2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is LBCFGLMTBXXIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-8(2)17-12(16)10-9(11(14)15)18-13(19-10)6-4-3-5-7-13/h8-10,12,16H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid?
2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 274.31 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(propan-2-yloxy)methyl]-1,4-dioxaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 19758035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).