(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione

C18H20O6 — CID 10404497

IUPAC(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione
SMILESCC1(C)OC[C@@H]([C@H]2OC(=O)C(O)(C/C=C/c3ccccc3)C2=O)O1
InChIInChI=1S/C18H20O6/c1-17(2)22-11-13(24-17)14-15(19)18(21,16(20)23-14)10-6-9-12-7-4-3-5-8-12/h3-9,13-14,21H,10-11H2,1-2H3/b9-6+/t13-,14+,18?/m0/s1
InChIKeyLEJQKOOONKXINJ-DODOXWLOSA-N
MW332.35 g/mol
LogP1.47
Rot. Bonds4

About (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione

(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione (PubChem CID 10404497) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione
PubChem CID10404497
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione
SMILESCC1(C)OC[C@@H]([C@H]2OC(=O)C(O)(C/C=C/c3ccccc3)C2=O)O1
InChIInChI=1S/C18H20O6/c1-17(2)22-11-13(24-17)14-15(19)18(21,16(20)23-14)10-6-9-12-7-4-3-5-8-12/h3-9,13-14,21H,10-11H2,1-2H3/b9-6+/t13-,14+,18?/m0/s1
InChIKeyLEJQKOOONKXINJ-DODOXWLOSA-N
XLogP1.47
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dioxo-3-[(1R)-1-phenylprop-2-enyl]oxolan-3-yl] acetate
CID 11234178
(2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one
CID 11630460
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxy-2H-furan-5-one
CID 54676508
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
CID 51575377
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 118358907
1,8,10-trihydroxy-10-[(E)-3-phenylprop-2-enyl]anthracen-9-one
CID 10498597
[(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 10029720
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
(3S)-3-[(1R)-1-hydroxyethyl]-3-[(E)-3-phenylprop-2-enyl]oxolan-2-one
CID 101174341
(E)-N'-[2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetyl]-3-phenylprop-2-enehydrazide
CID 51722239
N'-[2-[[(3aR,5S,6S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetyl]-3-phenylprop-2-enehydrazide
CID 163161929
(3R,5R)-3-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 11025339

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione?
The IUPAC name of (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione (CID 10404497) is (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione.
What is the SMILES notation for (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione?
The canonical SMILES for (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione is CC1(C)OC[C@@H]([C@H]2OC(=O)C(O)(C/C=C/c3ccccc3)C2=O)O1.
What is the InChIKey of (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione?
The InChIKey is LEJQKOOONKXINJ-DODOXWLOSA-N. The full InChI is InChI=1S/C18H20O6/c1-17(2)22-11-13(24-17)14-15(19)18(21,16(20)23-14)10-6-9-12-7-4-3-5-8-12/h3-9,13-14,21H,10-11H2,1-2H3/b9-6+/t13-,14+,18?/m0/s1.
What are the key properties of (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione?
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione has a molecular weight of 332.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione is sourced from PubChem (CID 10404497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).