benzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium

C14H18O5P+ — CID 57047837

IUPACbenzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium
SMILESCCC(=O)OC1=C([P+](O)(O)Cc2ccccc2)CCO1
InChIInChI=1S/C14H18O5P/c1-2-13(15)19-14-12(8-9-18-14)20(16,17)10-11-6-4-3-5-7-11/h3-7,16-17H,2,8-10H2,1H3/q+1
InChIKeyUKURKXWCWWAECI-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.56
Rot. Bonds5

About benzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium

benzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium (PubChem CID 57047837) has the molecular formula C14H18O5P+ and a molecular weight of 297.27 g/mol. Its IUPAC name is benzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium.

Molecular Properties

Compound Namebenzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium
PubChem CID57047837
Molecular FormulaC14H18O5P+
Molecular Weight297.27 g/mol
Exact Mass297.09
IUPAC Namebenzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium
SMILESCCC(=O)OC1=C([P+](O)(O)Cc2ccccc2)CCO1
InChIInChI=1S/C14H18O5P/c1-2-13(15)19-14-12(8-9-18-14)20(16,17)10-11-6-4-3-5-7-11/h3-7,16-17H,2,8-10H2,1H3/q+1
InChIKeyUKURKXWCWWAECI-UHFFFAOYSA-N
XLogP2.56
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-benzylcyclohexen-1-yl) propanoate
CID 11128542
phenyl propanoate
CID 161258381
CID 161494205
CID 161494205
(5-benzyl-3,6-dihydro-2H-thiopyran-4-yl) propanoate
CID 11747431
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
(2-phenylacetyl) propanoate
CID 91029268
ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate
CID 600827
benzyl propanoate;hydrochloride
CID 140986165
[4-(benzylsulfanylmethyl)phenyl] propanoate
CID 150328097
phenyl propanoate;3-phenylpropanoic acid
CID 157245638
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904

Frequently Asked Questions

What is the IUPAC name of benzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium?
The IUPAC name of benzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium (CID 57047837) is benzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium.
What is the SMILES notation for benzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium?
The canonical SMILES for benzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium is CCC(=O)OC1=C([P+](O)(O)Cc2ccccc2)CCO1.
What is the InChIKey of benzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium?
The InChIKey is UKURKXWCWWAECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5P/c1-2-13(15)19-14-12(8-9-18-14)20(16,17)10-11-6-4-3-5-7-11/h3-7,16-17H,2,8-10H2,1H3/q+1.
What are the key properties of benzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium?
benzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium has a molecular weight of 297.27 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dihydroxy-(5-propanoyloxy-2,3-dihydrofuran-4-yl)phosphanium is sourced from PubChem (CID 57047837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).