[(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate

C20H25BrO7 — CID 124912036

IUPAC[(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate
SMILESC[C@@H]1[C@H](OC(=O)c2ccc(Br)o2)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3
InChIInChI=1S/C20H25BrO7/c1-10-4-5-13-11(2)17(24-16(22)14-6-7-15(21)23-14)25-18-20(13)12(10)8-9-19(3,26-18)27-28-20/h6-7,10-13,17-18H,4-5,8-9H2,1-3H3/t10-,11+,12-,13-,17-,18-,19-,20-/m1/s1
InChIKeyYRZPXAHVFRPJRP-LXJSLFJKSA-N
MW457.32 g/mol
LogP4.41
Rot. Bonds2

About [(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate

[(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate (PubChem CID 124912036) has the molecular formula C20H25BrO7 and a molecular weight of 457.32 g/mol. Its IUPAC name is [(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate
PubChem CID124912036
Molecular FormulaC20H25BrO7
Molecular Weight457.32 g/mol
Exact Mass456.08
IUPAC Name[(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate
SMILESC[C@@H]1[C@H](OC(=O)c2ccc(Br)o2)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3
InChIInChI=1S/C20H25BrO7/c1-10-4-5-13-11(2)17(24-16(22)14-6-7-15(21)23-14)25-18-20(13)12(10)8-9-19(3,26-18)27-28-20/h6-7,10-13,17-18H,4-5,8-9H2,1-3H3/t10-,11+,12-,13-,17-,18-,19-,20-/m1/s1
InChIKeyYRZPXAHVFRPJRP-LXJSLFJKSA-N
XLogP4.41
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate with MolForge

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Related Compounds

4-[(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)oxymethyl]benzoic acid
CID 539547
4-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
CID 54374487
5-[[(1R,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]oxymethyl]furan-2-carboxylic acid
CID 176697368
[(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] 2,2,2-trifluoroacetate
CID 130279187
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
2-[4-[[(1R,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]phenoxy]acetic acid
CID 11281940
[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] quinoline-2-carboxylate
CID 11812215
[(1R,4R,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] 2-acetyloxybenzoate
CID 125113605
[(1R,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] 3-phenylpropanoate
CID 127034124
[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate
CID 72734447
1-[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]phenyl]ethanone
CID 118067868
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427692

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate?
The IUPAC name of [(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate (CID 124912036) is [(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate is C[C@@H]1[C@H](OC(=O)c2ccc(Br)o2)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 [(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate?
The InChIKey is YRZPXAHVFRPJRP-LXJSLFJKSA-N. The full InChI is InChI=1S/C20H25BrO7/c1-10-4-5-13-11(2)17(24-16(22)14-6-7-15(21)23-14)25-18-20(13)12(10)8-9-19(3,26-18)27-28-20/h6-7,10-13,17-18H,4-5,8-9H2,1-3H3/t10-,11+,12-,13-,17-,18-,19-,20-/m1/s1.
What are the key properties of [(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate?
[(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate has a molecular weight of 457.32 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,8R,9S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 124912036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).