[(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate

C8H12O6 — CID 57178626

IUPAC[(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate
SMILESO=C(O)O[C@H]1CCCC[C@H]1OC(=O)O
InChIInChI=1S/C8H12O6/c9-7(10)13-5-3-1-2-4-6(5)14-8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+
InChIKeyQYMNRPRSDJVXRI-OLQVQODUSA-N
MW204.18 g/mol
LogP1.69
Rot. Bonds2

About [(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate

[(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate (PubChem CID 57178626) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is [(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate.

Molecular Properties

Compound Name[(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate
PubChem CID57178626
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name[(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate
SMILESO=C(O)O[C@H]1CCCC[C@H]1OC(=O)O
InChIInChI=1S/C8H12O6/c9-7(10)13-5-3-1-2-4-6(5)14-8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+
InChIKeyQYMNRPRSDJVXRI-OLQVQODUSA-N
XLogP1.69
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate?
The IUPAC name of [(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate (CID 57178626) is [(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate.
What is the SMILES notation for [(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate?
The canonical SMILES for [(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate is O=C(O)O[C@H]1CCCC[C@H]1OC(=O)O.
What is the InChIKey of [(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate?
The InChIKey is QYMNRPRSDJVXRI-OLQVQODUSA-N. The full InChI is InChI=1S/C8H12O6/c9-7(10)13-5-3-1-2-4-6(5)14-8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+.
What are the key properties of [(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate?
[(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate has a molecular weight of 204.18 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate is sourced from PubChem (CID 57178626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).