2-(phenoxymethyl)propane-1,1,3,3-tetrol

C10H14O5 — CID 173269975

IUPAC2-(phenoxymethyl)propane-1,1,3,3-tetrol
SMILESOC(O)C(COc1ccccc1)C(O)O
InChIInChI=1S/C10H14O5/c11-9(12)8(10(13)14)6-15-7-4-2-1-3-5-7/h1-5,8-14H,6H2
InChIKeyDLZZNELWGFNQOB-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.70
Rot. Bonds5

About 2-(phenoxymethyl)propane-1,1,3,3-tetrol

2-(phenoxymethyl)propane-1,1,3,3-tetrol (PubChem CID 173269975) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(phenoxymethyl)propane-1,1,3,3-tetrol.

Molecular Properties

Compound Name2-(phenoxymethyl)propane-1,1,3,3-tetrol
PubChem CID173269975
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name2-(phenoxymethyl)propane-1,1,3,3-tetrol
SMILESOC(O)C(COc1ccccc1)C(O)O
InChIInChI=1S/C10H14O5/c11-9(12)8(10(13)14)6-15-7-4-2-1-3-5-7/h1-5,8-14H,6H2
InChIKeyDLZZNELWGFNQOB-UHFFFAOYSA-N
XLogP-0.70
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;1-phenoxypropan-2-ol;propane
CID 90979198
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
3-phenoxypropane-1,2-diol
CID 158587241
ethane;1-phenoxypropan-2-ol
CID 90926921
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
3-phenoxypropane-1,2-diol
CID 10857
(2R,3S)-1-phenoxybutane-2,3-diol
CID 91247113
(2S,3R)-1-phenoxybutane-2,3-diol
CID 91592541
actinium;3-phenoxypropane-1,2-diol
CID 22981458
(2R)-1-phenoxybut-3-yn-2-ol
CID 11094952
1-aminooxy-3-phenoxypropan-2-ol
CID 13273091
(2S)-1-phenoxybut-3-en-2-ol
CID 137281228

Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)propane-1,1,3,3-tetrol?
The IUPAC name of 2-(phenoxymethyl)propane-1,1,3,3-tetrol (CID 173269975) is 2-(phenoxymethyl)propane-1,1,3,3-tetrol.
What is the SMILES notation for 2-(phenoxymethyl)propane-1,1,3,3-tetrol?
The canonical SMILES for 2-(phenoxymethyl)propane-1,1,3,3-tetrol is OC(O)C(COc1ccccc1)C(O)O.
What is the InChIKey of 2-(phenoxymethyl)propane-1,1,3,3-tetrol?
The InChIKey is DLZZNELWGFNQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c11-9(12)8(10(13)14)6-15-7-4-2-1-3-5-7/h1-5,8-14H,6H2.
What are the key properties of 2-(phenoxymethyl)propane-1,1,3,3-tetrol?
2-(phenoxymethyl)propane-1,1,3,3-tetrol has a molecular weight of 214.22 g/mol, XLogP of -0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)propane-1,1,3,3-tetrol is sourced from PubChem (CID 173269975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).