4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate

C19H27O8- — CID 156619467

IUPAC4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate
SMILES[2H]C([2H])([2H])[C@H]1[C@H](OC(=O)CCC(=O)[O-])O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/p-1/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1/i2D3
InChIKeyFIHJKUPKCHIPAT-XJCJQZEVSA-M
MW386.44 g/mol
LogP1.27
Rot. Bonds5

About 4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate

4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate (PubChem CID 156619467) has the molecular formula C19H27O8- and a molecular weight of 386.44 g/mol. Its IUPAC name is 4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate
PubChem CID156619467
Molecular FormulaC19H27O8-
Molecular Weight386.44 g/mol
Exact Mass386.19
IUPAC Name4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate
SMILES[2H]C([2H])([2H])[C@H]1[C@H](OC(=O)CCC(=O)[O-])O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/p-1/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1/i2D3
InChIKeyFIHJKUPKCHIPAT-XJCJQZEVSA-M
XLogP1.27
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate with MolForge

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Related Compounds

sodium 4-oxo-4-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate
CID 100926051
sodium 4-oxo-4-[[(1S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoate
CID 59111512
bis[(1R,4S,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 125113535
[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxopentanoate
CID 160727675
[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxopentanoate
CID 58665197
4-oxo-4-[[(5R,9R,10R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 118070375
4-oxo-4-[[(1S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 59111513
4-oxo-4-[[(1R,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 163050713
4-oxo-4-[[(1S,5R,9R,10S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 11520210
4-oxo-4-[[(13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 146160078
bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4,8-dioxoundecanedioate
CID 122519376
1-O-[2-[3-oxo-3-[2-[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]oxyethoxy]propanoyl]oxyethyl] 4-O-[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 171351914

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate?
The IUPAC name of 4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate (CID 156619467) is 4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate.
What is the SMILES notation for 4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate?
The canonical SMILES for 4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate is [2H]C([2H])([2H])[C@H]1[C@H](OC(=O)CCC(=O)[O-])O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate?
The InChIKey is FIHJKUPKCHIPAT-XJCJQZEVSA-M. The full InChI is InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/p-1/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1/i2D3.
What are the key properties of 4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate?
4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate has a molecular weight of 386.44 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-4-oxobutanoate is sourced from PubChem (CID 156619467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).