(3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one

C22H27FO10 — CID 157384461

IUPAC(3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one
SMILESC=C[C@@H](O)C1OC(=O)[C@H](OC)C1O.CO[C@H]1C(=O)OC([C@H](O)/C=C/c2ccccc2F)C1O
InChIInChI=1S/C14H15FO5.C8H12O5/c1-19-13-11(17)12(20-14(13)18)10(16)7-6-8-4-2-3-5-9(8)15;1-3-4(9)6-5(10)7(12-2)8(11)13-6/h2-7,10-13,16-17H,1H3;3-7,9-10H,1H2,2H3/b7-6+;/t10-,11?,12?,13-;4-,5?,6?,7-/m11/s1
InChIKeyBLGNSSXODHGEAO-RWLDFMEQSA-N
MW470.45 g/mol
LogP-0.66
Rot. Bonds7

About (3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one

(3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one (PubChem CID 157384461) has the molecular formula C22H27FO10 and a molecular weight of 470.45 g/mol. Its IUPAC name is (3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one.

Molecular Properties

Compound Name(3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one
PubChem CID157384461
Molecular FormulaC22H27FO10
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name(3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one
SMILESC=C[C@@H](O)C1OC(=O)[C@H](OC)C1O.CO[C@H]1C(=O)OC([C@H](O)/C=C/c2ccccc2F)C1O
InChIInChI=1S/C14H15FO5.C8H12O5/c1-19-13-11(17)12(20-14(13)18)10(16)7-6-8-4-2-3-5-9(8)15;1-3-4(9)6-5(10)7(12-2)8(11)13-6/h2-7,10-13,16-17H,1H3;3-7,9-10H,1H2,2H3/b7-6+;/t10-,11?,12?,13-;4-,5?,6?,7-/m11/s1
InChIKeyBLGNSSXODHGEAO-RWLDFMEQSA-N
XLogP-0.66
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one?
The IUPAC name of (3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one (CID 157384461) is (3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one.
What is the SMILES notation for (3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one?
The canonical SMILES for (3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one is C=C[C@@H](O)C1OC(=O)[C@H](OC)C1O.CO[C@H]1C(=O)OC([C@H](O)/C=C/c2ccccc2F)C1O.
What is the InChIKey of (3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one?
The InChIKey is BLGNSSXODHGEAO-RWLDFMEQSA-N. The full InChI is InChI=1S/C14H15FO5.C8H12O5/c1-19-13-11(17)12(20-14(13)18)10(16)7-6-8-4-2-3-5-9(8)15;1-3-4(9)6-5(10)7(12-2)8(11)13-6/h2-7,10-13,16-17H,1H3;3-7,9-10H,1H2,2H3/b7-6+;/t10-,11?,12?,13-;4-,5?,6?,7-/m11/s1.
What are the key properties of (3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one?
(3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one has a molecular weight of 470.45 g/mol, XLogP of -0.66, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(E,1R)-3-(2-fluorophenyl)-1-hydroxyprop-2-enyl]-4-hydroxy-3-methoxyoxolan-2-one;(3R)-4-hydroxy-5-[(1R)-1-hydroxyprop-2-enyl]-3-methoxyoxolan-2-one is sourced from PubChem (CID 157384461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).