[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol

C15H22O6 — CID 145051457

IUPAC[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol
SMILESCC(C)(O)O.O=C(OC[C@H]1CCC(O)O1)c1ccccc1
InChIInChI=1S/C12H14O4.C3H8O2/c13-11-7-6-10(16-11)8-15-12(14)9-4-2-1-3-5-9;1-3(2,4)5/h1-5,10-11,13H,6-8H2;4-5H,1-2H3/t10-,11?;/m1./s1
InChIKeyNABZOOMDOBAAAL-QUUNXCOLSA-N
MW298.34 g/mol
LogP1.05
Rot. Bonds3

About [(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol

[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol (PubChem CID 145051457) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol.

Molecular Properties

Compound Name[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol
PubChem CID145051457
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol
SMILESCC(C)(O)O.O=C(OC[C@H]1CCC(O)O1)c1ccccc1
InChIInChI=1S/C12H14O4.C3H8O2/c13-11-7-6-10(16-11)8-15-12(14)9-4-2-1-3-5-9;1-3(2,4)5/h1-5,10-11,13H,6-8H2;4-5H,1-2H3/t10-,11?;/m1./s1
InChIKeyNABZOOMDOBAAAL-QUUNXCOLSA-N
XLogP1.05
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine
CID 142544191
(5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate
CID 169177178
[(2S)-5-(acetyloxyamino)oxolan-2-yl]methyl benzoate
CID 137453027
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(4R)-4,5-dihydroxy-3-methoxyoxolan-2-yl]methyl benzoate
CID 130233330
[(2R,5R)-3-benzoyloxy-5-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl benzoate
CID 70918304
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(2S,4R,5S)-4-hydroxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
CID 70223432
[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate
CID 67680903
CID 22960900
CID 22960900

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol?
The IUPAC name of [(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol (CID 145051457) is [(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol.
What is the SMILES notation for [(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol?
The canonical SMILES for [(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol is CC(C)(O)O.O=C(OC[C@H]1CCC(O)O1)c1ccccc1.
What is the InChIKey of [(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol?
The InChIKey is NABZOOMDOBAAAL-QUUNXCOLSA-N. The full InChI is InChI=1S/C12H14O4.C3H8O2/c13-11-7-6-10(16-11)8-15-12(14)9-4-2-1-3-5-9;1-3(2,4)5/h1-5,10-11,13H,6-8H2;4-5H,1-2H3/t10-,11?;/m1./s1.
What are the key properties of [(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol?
[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol has a molecular weight of 298.34 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol is sourced from PubChem (CID 145051457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).