[(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate

C22H30O6 — CID 11516650

IUPAC[(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C(CC(=O)OCC1(CO)C/C(=C\c2ccc(O)cc2)C(=O)O1)C(C)C
InChIInChI=1S/C22H30O6/c1-14(2)19(15(3)4)10-20(25)27-13-22(12-23)11-17(21(26)28-22)9-16-5-7-18(24)8-6-16/h5-9,14-15,19,23-24H,10-13H2,1-4H3/b17-9+
InChIKeyJKERAVGYQRGKNA-RQZCQDPDSA-N
MW390.48 g/mol
LogP3.32
Rot. Bonds8

About [(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate

[(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (PubChem CID 11516650) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
PubChem CID11516650
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C(CC(=O)OCC1(CO)C/C(=C\c2ccc(O)cc2)C(=O)O1)C(C)C
InChIInChI=1S/C22H30O6/c1-14(2)19(15(3)4)10-20(25)27-13-22(12-23)11-17(21(26)28-22)9-16-5-7-18(24)8-6-16/h5-9,14-15,19,23-24H,10-13H2,1-4H3/b17-9+
InChIKeyJKERAVGYQRGKNA-RQZCQDPDSA-N
XLogP3.32
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 5319874
CID 5319874
CID 45783209
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CID 25245116
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CID 5280555
CID 5280555
CID 131750904
CID 131750904
CID 5908157
CID 5908157
CID 45359788
CID 45359788
CID 44149388
CID 44149388
CID 71447328
CID 71447328
CID 5470629
CID 5470629
CID 5470630
CID 5470630
CID 11502004
CID 11502004

Frequently Asked Questions

What is the IUPAC name of [(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (CID 11516650) is [(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is CC(C)C(CC(=O)OCC1(CO)C/C(=C\c2ccc(O)cc2)C(=O)O1)C(C)C.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The InChIKey is JKERAVGYQRGKNA-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H30O6/c1-14(2)19(15(3)4)10-20(25)27-13-22(12-23)11-17(21(26)28-22)9-16-5-7-18(24)8-6-16/h5-9,14-15,19,23-24H,10-13H2,1-4H3/b17-9+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
[(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate has a molecular weight of 390.48 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is sourced from PubChem (CID 11516650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).