5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one

C18H24O5 — CID 155395483

IUPAC5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one
SMILESC=CC(C)C(O)OCC1(COCc2ccccc2)CCC(=O)O1
InChIInChI=1S/C18H24O5/c1-3-14(2)17(20)22-13-18(10-9-16(19)23-18)12-21-11-15-7-5-4-6-8-15/h3-8,14,17,20H,1,9-13H2,2H3
InChIKeySTJZDWJWEJKLTA-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.44
Rot. Bonds9

About 5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one

5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one (PubChem CID 155395483) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one
PubChem CID155395483
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one
SMILESC=CC(C)C(O)OCC1(COCc2ccccc2)CCC(=O)O1
InChIInChI=1S/C18H24O5/c1-3-14(2)17(20)22-13-18(10-9-16(19)23-18)12-21-11-15-7-5-4-6-8-15/h3-8,14,17,20H,1,9-13H2,2H3
InChIKeySTJZDWJWEJKLTA-UHFFFAOYSA-N
XLogP2.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-ethenyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10513737
[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate
CID 155395352
2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 162081901
(2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one
CID 102031690
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467
5-amino-5-phenylmethoxyoxolan-2-one
CID 18469009
(3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one
CID 11047739
[(1R)-1-methoxyprop-2-enoxy]methylbenzene
CID 126647784
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
CID 46855133
(3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid
CID 158311215
(3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid
CID 67134578

Frequently Asked Questions

What is the IUPAC name of 5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one?
The IUPAC name of 5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one (CID 155395483) is 5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one.
What is the SMILES notation for 5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one?
The canonical SMILES for 5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one is C=CC(C)C(O)OCC1(COCc2ccccc2)CCC(=O)O1.
What is the InChIKey of 5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one?
The InChIKey is STJZDWJWEJKLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-3-14(2)17(20)22-13-18(10-9-16(19)23-18)12-21-11-15-7-5-4-6-8-15/h3-8,14,17,20H,1,9-13H2,2H3.
What are the key properties of 5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one?
5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one has a molecular weight of 320.39 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one is sourced from PubChem (CID 155395483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).