(2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid

C12H20O4 — CID 102896242

IUPAC(2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid
SMILESC[C@H](OCC1CCC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C12H20O4/c1-9(11(13)14)15-8-10-4-7-12(16-10)5-2-3-6-12/h9-10H,2-8H2,1H3,(H,13,14)/t9-,10?/m0/s1
InChIKeyMGWJAYWDPTZYKE-RGURZIINSA-N
MW228.29 g/mol
LogP1.97
Rot. Bonds4

About (2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid

(2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid (PubChem CID 102896242) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid
PubChem CID102896242
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid
SMILESC[C@H](OCC1CCC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C12H20O4/c1-9(11(13)14)15-8-10-4-7-12(16-10)5-2-3-6-12/h9-10H,2-8H2,1H3,(H,13,14)/t9-,10?/m0/s1
InChIKeyMGWJAYWDPTZYKE-RGURZIINSA-N
XLogP1.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-oxaspiro[4.5]decan-2-ylmethoxy)acetic acid
CID 102896245
4-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethyl)pentanoic acid
CID 102899293
3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
CID 102896298
3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid
CID 102899718
(2R)-2-amino-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid
CID 106702778
2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 102899178
2-(cyclopentylmethoxy)propanoic acid
CID 66322360
2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
CID 102896297
1-[4-(1-oxaspiro[4.5]decan-2-ylmethoxy)phenyl]ethanone
CID 102846311
diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate
CID 102899337
5-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102896216
1-[2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanol
CID 102898614

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid?
The IUPAC name of (2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid (CID 102896242) is (2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid.
What is the SMILES notation for (2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid?
The canonical SMILES for (2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid is C[C@H](OCC1CCC2(CCCC2)O1)C(=O)O.
What is the InChIKey of (2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid?
The InChIKey is MGWJAYWDPTZYKE-RGURZIINSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(11(13)14)15-8-10-4-7-12(16-10)5-2-3-6-12/h9-10H,2-8H2,1H3,(H,13,14)/t9-,10?/m0/s1.
What are the key properties of (2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid?
(2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid is sourced from PubChem (CID 102896242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).