[(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate

C25H38O7S — CID 11503977

IUPAC[(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate
SMILESCOc1ccc(OCC2(COS(C)(=O)=O)C/C(=C/CC(CC(C)C)CC(C)C)C(=O)O2)cc1
InChIInChI=1S/C25H38O7S/c1-18(2)13-20(14-19(3)4)7-8-21-15-25(32-24(21)26,17-31-33(6,27)28)16-30-23-11-9-22(29-5)10-12-23/h8-12,18-20H,7,13-17H2,1-6H3/b21-8-
InChIKeyJEHLYSOTGQRZAK-WNFQYIGGSA-N
MW482.64 g/mol
LogP4.76
Rot. Bonds13

About [(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate

[(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate (PubChem CID 11503977) has the molecular formula C25H38O7S and a molecular weight of 482.64 g/mol. Its IUPAC name is [(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate
PubChem CID11503977
Molecular FormulaC25H38O7S
Molecular Weight482.64 g/mol
Exact Mass482.23
IUPAC Name[(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate
SMILESCOc1ccc(OCC2(COS(C)(=O)=O)C/C(=C/CC(CC(C)C)CC(C)C)C(=O)O2)cc1
InChIInChI=1S/C25H38O7S/c1-18(2)13-20(14-19(3)4)7-8-21-15-25(32-24(21)26,17-31-33(6,27)28)16-30-23-11-9-22(29-5)10-12-23/h8-12,18-20H,7,13-17H2,1-6H3/b21-8-
InChIKeyJEHLYSOTGQRZAK-WNFQYIGGSA-N
XLogP4.76
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate
CID 154693954
[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 6-[2-(4-methylphenyl)ethynyl]naphthalene-2-carboxylate
CID 154693955
[(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl (2S,3S)-2-methyl-3-(5-methyl-1-benzofuran-2-yl)butanoate
CID 154693653
(3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione
CID 11504183
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one
CID 11181982
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one
CID 11764436
[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate
CID 25053468
[1-[(4-methoxyphenoxy)methyl]cyclopentyl]methanesulfonyl chloride
CID 65002637
[(5S,7S)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl methanesulfonate
CID 89389464
[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate
CID 11795064
4-bromo-5-[[1-[(4-methoxyphenoxy)methyl]cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one
CID 58369554
[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate
CID 11257223

Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate?
The IUPAC name of [(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate (CID 11503977) is [(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate is COc1ccc(OCC2(COS(C)(=O)=O)C/C(=C/CC(CC(C)C)CC(C)C)C(=O)O2)cc1.
What is the InChIKey of [(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate?
The InChIKey is JEHLYSOTGQRZAK-WNFQYIGGSA-N. The full InChI is InChI=1S/C25H38O7S/c1-18(2)13-20(14-19(3)4)7-8-21-15-25(32-24(21)26,17-31-33(6,27)28)16-30-23-11-9-22(29-5)10-12-23/h8-12,18-20H,7,13-17H2,1-6H3/b21-8-.
What are the key properties of [(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate?
[(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate has a molecular weight of 482.64 g/mol, XLogP of 4.76, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 11503977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).