3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid

C13H20O5 — CID 113360322

IUPAC3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)C1CCOC2(CCCC2)C1
InChIInChI=1S/C13H20O5/c1-17-12(16)10(11(14)15)9-4-7-18-13(8-9)5-2-3-6-13/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyXDDXJVFHZXRIDN-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.60
Rot. Bonds3

About 3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid

3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid (PubChem CID 113360322) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid
PubChem CID113360322
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)C1CCOC2(CCCC2)C1
InChIInChI=1S/C13H20O5/c1-17-12(16)10(11(14)15)9-4-7-18-13(8-9)5-2-3-6-13/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyXDDXJVFHZXRIDN-UHFFFAOYSA-N
XLogP1.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate
CID 103972495
methyl 2-hydroxy-2-(1-oxaspiro[5.5]undecan-4-yl)acetate
CID 79912845
2-(1-oxaspiro[5.5]undecan-4-yl)propanoic acid
CID 79901459
(2S)-2-amino-2-[(8R)-5-oxaspiro[3.5]nonan-8-yl]acetic acid
CID 97050508
3-(6-oxaspiro[4.5]decan-9-yl)butan-2-one
CID 79893658
4-amino-2-(1-oxaspiro[5.5]undecan-4-yl)butanoic acid
CID 113440466
methyl 2-hydroxy-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetate
CID 79913062
methyl 2-methyl-3-(6-oxaspiro[4.5]decan-9-ylsulfanyl)propanoate
CID 79905208
2-amino-2-(1-oxaspiro[5.5]undecan-4-yl)acetamide
CID 79906414
2-methoxy-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 79915502
(1-methoxycyclopentyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 104610599
butyl 2-(methoxycarbonylamino)-2-(6-oxaspiro[4.5]decan-9-yl)acetate
CID 71003906

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid?
The IUPAC name of 3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid (CID 113360322) is 3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid is COC(=O)C(C(=O)O)C1CCOC2(CCCC2)C1.
What is the InChIKey of 3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid?
The InChIKey is XDDXJVFHZXRIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-17-12(16)10(11(14)15)9-4-7-18-13(8-9)5-2-3-6-13/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of 3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid?
3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(6-oxaspiro[4.5]decan-9-yl)-3-oxopropanoic acid is sourced from PubChem (CID 113360322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).