2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid

C9H12O5 — CID 142660795

IUPAC2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid
SMILESO=C(O)COC1C(=O)CC2CC[C@@H]1O2
InChIInChI=1S/C9H12O5/c10-6-3-5-1-2-7(14-5)9(6)13-4-8(11)12/h5,7,9H,1-4H2,(H,11,12)/t5?,7-,9?/m0/s1
InChIKeySERPIMYWGNZPRQ-JWHAPHLESA-N
MW200.19 g/mol
LogP-0.02
Rot. Bonds3

About 2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid

2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid (PubChem CID 142660795) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid
PubChem CID142660795
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid
SMILESO=C(O)COC1C(=O)CC2CC[C@@H]1O2
InChIInChI=1S/C9H12O5/c10-6-3-5-1-2-7(14-5)9(6)13-4-8(11)12/h5,7,9H,1-4H2,(H,11,12)/t5?,7-,9?/m0/s1
InChIKeySERPIMYWGNZPRQ-JWHAPHLESA-N
XLogP-0.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid?
The IUPAC name of 2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid (CID 142660795) is 2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid is O=C(O)COC1C(=O)CC2CC[C@@H]1O2.
What is the InChIKey of 2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid?
The InChIKey is SERPIMYWGNZPRQ-JWHAPHLESA-N. The full InChI is InChI=1S/C9H12O5/c10-6-3-5-1-2-7(14-5)9(6)13-4-8(11)12/h5,7,9H,1-4H2,(H,11,12)/t5?,7-,9?/m0/s1.
What are the key properties of 2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid?
2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid has a molecular weight of 200.19 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]oxy]acetic acid is sourced from PubChem (CID 142660795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).