2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid

C16H18O4 — CID 126581677

IUPAC2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc([C@H]2CC[C@]3(COC(=O)C3)C2)cc1
InChIInChI=1S/C16H18O4/c17-14(18)7-11-1-3-12(4-2-11)13-5-6-16(8-13)9-15(19)20-10-16/h1-4,13H,5-10H2,(H,17,18)/t13-,16-/m0/s1
InChIKeyNVBAODYFUBFKFE-BBRMVZONSA-N
MW274.32 g/mol
LogP2.51
Rot. Bonds3

About 2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid

2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid (PubChem CID 126581677) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid
PubChem CID126581677
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc([C@H]2CC[C@]3(COC(=O)C3)C2)cc1
InChIInChI=1S/C16H18O4/c17-14(18)7-11-1-3-12(4-2-11)13-5-6-16(8-13)9-15(19)20-10-16/h1-4,13H,5-10H2,(H,17,18)/t13-,16-/m0/s1
InChIKeyNVBAODYFUBFKFE-BBRMVZONSA-N
XLogP2.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid (CID 126581677) is 2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid is O=C(O)Cc1ccc([C@H]2CC[C@]3(COC(=O)C3)C2)cc1.
What is the InChIKey of 2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid?
The InChIKey is NVBAODYFUBFKFE-BBRMVZONSA-N. The full InChI is InChI=1S/C16H18O4/c17-14(18)7-11-1-3-12(4-2-11)13-5-6-16(8-13)9-15(19)20-10-16/h1-4,13H,5-10H2,(H,17,18)/t13-,16-/m0/s1.
What are the key properties of 2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid?
2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid is sourced from PubChem (CID 126581677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).