[(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate

C21H20O5 — CID 139238239

IUPAC[(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
SMILESC[C@H](O)C(=O)O[C@@H](C)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H20O5/c1-13(22)20(23)26-14(2)21(24)25-12-19-17-9-5-3-7-15(17)11-16-8-4-6-10-18(16)19/h3-11,13-14,22H,12H2,1-2H3/t13-,14-/m0/s1
InChIKeyMJBIUBTVRDACCJ-KBPBESRZSA-N
MW352.39 g/mol
LogP3.35
Rot. Bonds5

About [(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate

[(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate (PubChem CID 139238239) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is [(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate.

Molecular Properties

Compound Name[(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
PubChem CID139238239
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name[(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
SMILESC[C@H](O)C(=O)O[C@@H](C)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H20O5/c1-13(22)20(23)26-14(2)21(24)25-12-19-17-9-5-3-7-15(17)11-16-8-4-6-10-18(16)19/h3-11,13-14,22H,12H2,1-2H3/t13-,14-/m0/s1
InChIKeyMJBIUBTVRDACCJ-KBPBESRZSA-N
XLogP3.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?
The IUPAC name of [(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate (CID 139238239) is [(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate.
What is the SMILES notation for [(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?
The canonical SMILES for [(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate is C[C@H](O)C(=O)O[C@@H](C)C(=O)OCc1c2ccccc2cc2ccccc12.
What is the InChIKey of [(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?
The InChIKey is MJBIUBTVRDACCJ-KBPBESRZSA-N. The full InChI is InChI=1S/C21H20O5/c1-13(22)20(23)26-14(2)21(24)25-12-19-17-9-5-3-7-15(17)11-16-8-4-6-10-18(16)19/h3-11,13-14,22H,12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?
[(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate has a molecular weight of 352.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(anthracen-9-ylmethoxy)-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate is sourced from PubChem (CID 139238239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).