1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid

C9H12O5 — CID 138040874

IUPAC1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid
SMILESO=C(O)C12CC(CO)(C1)OC21COC1
InChIInChI=1S/C9H12O5/c10-3-7-1-8(2-7,6(11)12)9(14-7)4-13-5-9/h10H,1-5H2,(H,11,12)
InChIKeyCXFPNMVCPHYISP-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.62
Rot. Bonds2

About 1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid

1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid (PubChem CID 138040874) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid.

Molecular Properties

Compound Name1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid
PubChem CID138040874
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid
SMILESO=C(O)C12CC(CO)(C1)OC21COC1
InChIInChI=1S/C9H12O5/c10-3-7-1-8(2-7,6(11)12)9(14-7)4-13-5-9/h10H,1-5H2,(H,11,12)
InChIKeyCXFPNMVCPHYISP-UHFFFAOYSA-N
XLogP-0.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid?
The IUPAC name of 1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid (CID 138040874) is 1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid.
What is the SMILES notation for 1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid?
The canonical SMILES for 1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid is O=C(O)C12CC(CO)(C1)OC21COC1.
What is the InChIKey of 1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid?
The InChIKey is CXFPNMVCPHYISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c10-3-7-1-8(2-7,6(11)12)9(14-7)4-13-5-9/h10H,1-5H2,(H,11,12).
What are the key properties of 1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid?
1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)spiro[2-oxabicyclo[2.1.1]hexane-3,3'-oxetane]-4-carboxylic acid is sourced from PubChem (CID 138040874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).