(1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate

C18H20O5 — CID 139965349

IUPAC(1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate
SMILESCCC(=O)OC(O)(CO)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20O5/c1-2-16(20)23-17(21,13-19)18(22,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,19,21-22H,2,13H2,1H3
InChIKeyLVPJAENUUKNIIU-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.56
Rot. Bonds6

About (1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate

(1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate (PubChem CID 139965349) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is (1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate.

Molecular Properties

Compound Name(1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate
PubChem CID139965349
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate
SMILESCCC(=O)OC(O)(CO)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20O5/c1-2-16(20)23-17(21,13-19)18(22,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,19,21-22H,2,13H2,1H3
InChIKeyLVPJAENUUKNIIU-UHFFFAOYSA-N
XLogP1.56
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.56
H-Bond Donors ≤ 53
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

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CID 160872779
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CID 141400887
1,1-diphenylpropane-1,2,2,3-tetrol
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1,1-dihydroxy-1-phenylbutan-2-one
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(2R)-1-hydroxy-2-methyl-2-phenylpentan-3-one
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1,1-bis(phenylmethoxy)ethyl propanoate
CID 91309948
2-phenylpropan-2-yl carbamate;propane
CID 175117543
[4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate
CID 67748642
carbonic acid;1-phenylpropane-1,1-diol
CID 158239997
phenyl propanoate
CID 161258381
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl N-(1-hydroxy-2-phenylpropan-2-yl)carbamate
CID 105059191

Frequently Asked Questions

What is the IUPAC name of (1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate?
The IUPAC name of (1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate (CID 139965349) is (1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate.
What is the SMILES notation for (1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate?
The canonical SMILES for (1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate is CCC(=O)OC(O)(CO)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate?
The InChIKey is LVPJAENUUKNIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-2-16(20)23-17(21,13-19)18(22,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,19,21-22H,2,13H2,1H3.
What are the key properties of (1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate?
(1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate has a molecular weight of 316.35 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3-trihydroxy-1,1-diphenylpropan-2-yl) propanoate is sourced from PubChem (CID 139965349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).