spiro[2.5]octan-6-yl hydrogen carbonate

C9H14O3 — CID 68606520

IUPACspiro[2.5]octan-6-yl hydrogen carbonate
SMILESO=C(O)OC1CCC2(CC1)CC2
InChIInChI=1S/C9H14O3/c10-8(11)12-7-1-3-9(4-2-7)5-6-9/h7H,1-6H2,(H,10,11)
InChIKeyHFMUXOAPWWMKDZ-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.40
Rot. Bonds1

About spiro[2.5]octan-6-yl hydrogen carbonate

spiro[2.5]octan-6-yl hydrogen carbonate (PubChem CID 68606520) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is spiro[2.5]octan-6-yl hydrogen carbonate.

Molecular Properties

Compound Namespiro[2.5]octan-6-yl hydrogen carbonate
PubChem CID68606520
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namespiro[2.5]octan-6-yl hydrogen carbonate
SMILESO=C(O)OC1CCC2(CC1)CC2
InChIInChI=1S/C9H14O3/c10-8(11)12-7-1-3-9(4-2-7)5-6-9/h7H,1-6H2,(H,10,11)
InChIKeyHFMUXOAPWWMKDZ-UHFFFAOYSA-N
XLogP2.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze spiro[2.5]octan-6-yl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of spiro[2.5]octan-6-yl hydrogen carbonate?
The IUPAC name of spiro[2.5]octan-6-yl hydrogen carbonate (CID 68606520) is spiro[2.5]octan-6-yl hydrogen carbonate.
What is the SMILES notation for spiro[2.5]octan-6-yl hydrogen carbonate?
The canonical SMILES for spiro[2.5]octan-6-yl hydrogen carbonate is O=C(O)OC1CCC2(CC1)CC2.
What is the InChIKey of spiro[2.5]octan-6-yl hydrogen carbonate?
The InChIKey is HFMUXOAPWWMKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-8(11)12-7-1-3-9(4-2-7)5-6-9/h7H,1-6H2,(H,10,11).
What are the key properties of spiro[2.5]octan-6-yl hydrogen carbonate?
spiro[2.5]octan-6-yl hydrogen carbonate has a molecular weight of 170.21 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2.5]octan-6-yl hydrogen carbonate is sourced from PubChem (CID 68606520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).