[3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate

C6H12O6 — CID 18939222

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate
SMILESO=C(O)OCC(CO)(CO)CO
InChIInChI=1S/C6H12O6/c7-1-6(2-8,3-9)4-12-5(10)11/h7-9H,1-4H2,(H,10,11)
InChIKeyVPILFAYKWRVCMX-UHFFFAOYSA-N
MW180.16 g/mol
LogP-1.36
Rot. Bonds5

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate (PubChem CID 18939222) has the molecular formula C6H12O6 and a molecular weight of 180.16 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate
PubChem CID18939222
Molecular FormulaC6H12O6
Molecular Weight180.16 g/mol
Exact Mass180.06
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate
SMILESO=C(O)OCC(CO)(CO)CO
InChIInChI=1S/C6H12O6/c7-1-6(2-8,3-9)4-12-5(10)11/h7-9H,1-4H2,(H,10,11)
InChIKeyVPILFAYKWRVCMX-UHFFFAOYSA-N
XLogP-1.36
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate (CID 18939222) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate is O=C(O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate?
The InChIKey is VPILFAYKWRVCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6/c7-1-6(2-8,3-9)4-12-5(10)11/h7-9H,1-4H2,(H,10,11).
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate has a molecular weight of 180.16 g/mol, XLogP of -1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] hydrogen carbonate is sourced from PubChem (CID 18939222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).