2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid

C21H30O10 — CID 153373280

IUPAC2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid
SMILESCCC(=O)O.CCC(=O)O[C@H]1CO[C@@H](Oc2ccccc2C(=O)O)C[C@H]1OC(=O)CC.[H][H]
InChIInChI=1S/C18H22O8.C3H6O2.H2/c1-3-15(19)24-13-9-17(23-10-14(13)25-16(20)4-2)26-12-8-6-5-7-11(12)18(21)22;1-2-3(4)5;/h5-8,13-14,17H,3-4,9-10H2,1-2H3,(H,21,22);2H2,1H3,(H,4,5);1H/t13-,14+,17+;;/m1../s1
InChIKeyJOPDVPSOBWNLBN-OTUJRFPXSA-N
MW442.46 g/mol
LogP2.88
Rot. Bonds8

About 2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid

2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid (PubChem CID 153373280) has the molecular formula C21H30O10 and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid.

Molecular Properties

Compound Name2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid
PubChem CID153373280
Molecular FormulaC21H30O10
Molecular Weight442.46 g/mol
Exact Mass442.18
IUPAC Name2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid
SMILESCCC(=O)O.CCC(=O)O[C@H]1CO[C@@H](Oc2ccccc2C(=O)O)C[C@H]1OC(=O)CC.[H][H]
InChIInChI=1S/C18H22O8.C3H6O2.H2/c1-3-15(19)24-13-9-17(23-10-14(13)25-16(20)4-2)26-12-8-6-5-7-11(12)18(21)22;1-2-3(4)5;/h5-8,13-14,17H,3-4,9-10H2,1-2H3,(H,21,22);2H2,1H3,(H,4,5);1H/t13-,14+,17+;;/m1../s1
InChIKeyJOPDVPSOBWNLBN-OTUJRFPXSA-N
XLogP2.88
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

[(4R,5R)-2-(2-acetylphenoxy)-5-propanoyloxyoxan-4-yl] propanoate;propanoic acid
CID 142492729
butanoic acid;2-(3-butanoyloxyoxan-2-yl)oxybenzoic acid;ethane
CID 153373297
[(2S,4S,5R)-4,5-di(propanoyloxy)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 162466294
[(4S,5R)-2,5-dibenzoyloxyoxan-4-yl] benzoate
CID 14079539
2-[(2S,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoic acid
CID 146662904
2-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64745909
2-[(2R,3R,4S)-3,4-di(butanoyloxy)-5-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 153373322
2-(2-propanoyloxyethoxy)benzoic acid
CID 141005328
2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol
CID 161273560
2-pent-2-en-3-yloxybenzoic acid
CID 91304181
2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid
CID 64730959
2-ethoxybenzoic acid;zinc
CID 172723273

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid?
The IUPAC name of 2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid (CID 153373280) is 2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid.
What is the SMILES notation for 2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid?
The canonical SMILES for 2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid is CCC(=O)O.CCC(=O)O[C@H]1CO[C@@H](Oc2ccccc2C(=O)O)C[C@H]1OC(=O)CC.[H][H].
What is the InChIKey of 2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid?
The InChIKey is JOPDVPSOBWNLBN-OTUJRFPXSA-N. The full InChI is InChI=1S/C18H22O8.C3H6O2.H2/c1-3-15(19)24-13-9-17(23-10-14(13)25-16(20)4-2)26-12-8-6-5-7-11(12)18(21)22;1-2-3(4)5;/h5-8,13-14,17H,3-4,9-10H2,1-2H3,(H,21,22);2H2,1H3,(H,4,5);1H/t13-,14+,17+;;/m1../s1.
What are the key properties of 2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid?
2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid has a molecular weight of 442.46 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R,5S)-4,5-di(propanoyloxy)oxan-2-yl]oxybenzoic acid;molecular hydrogen;propanoic acid is sourced from PubChem (CID 153373280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).