2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone

C40H54O10 — CID 10349722

IUPAC2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone
SMILESC[C@H]1[C@@H](CC(=O)c2ccc(C(=O)C[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C40H54O10/c1-21-7-13-29-23(3)33(43-35-39(29)27(21)15-17-37(5,45-35)47-49-39)19-31(41)25-9-11-26(12-10-25)32(42)20-34-24(4)30-14-8-22(2)28-16-18-38(6)46-36(44-34)40(28,30)50-48-38/h9-12,21-24,27-30,33-36H,7-8,13-20H2,1-6H3/t21-,22-,23-,24-,27+,28+,29+,30+,33-,34-,35-,36-,37+,38+,39-,40-/m1/s1
InChIKeyLOMRXMVDZARJGA-KETPTGJMSA-N
MW694.86 g/mol
LogP7.33
Rot. Bonds6

About 2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone

2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone (PubChem CID 10349722) has the molecular formula C40H54O10 and a molecular weight of 694.86 g/mol. Its IUPAC name is 2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone.

Molecular Properties

Compound Name2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone
PubChem CID10349722
Molecular FormulaC40H54O10
Molecular Weight694.86 g/mol
Exact Mass694.37
IUPAC Name2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone
SMILESC[C@H]1[C@@H](CC(=O)c2ccc(C(=O)C[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C40H54O10/c1-21-7-13-29-23(3)33(43-35-39(29)27(21)15-17-37(5,45-35)47-49-39)19-31(41)25-9-11-26(12-10-25)32(42)20-34-24(4)30-14-8-22(2)28-16-18-38(6)46-36(44-34)40(28,30)50-48-38/h9-12,21-24,27-30,33-36H,7-8,13-20H2,1-6H3/t21-,22-,23-,24-,27+,28+,29+,30+,33-,34-,35-,36-,37+,38+,39-,40-/m1/s1
InChIKeyLOMRXMVDZARJGA-KETPTGJMSA-N
XLogP7.33
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone?
The IUPAC name of 2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone (CID 10349722) is 2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone.
What is the SMILES notation for 2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone?
The canonical SMILES for 2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone is C[C@H]1[C@@H](CC(=O)c2ccc(C(=O)C[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)cc2)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 2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone?
The InChIKey is LOMRXMVDZARJGA-KETPTGJMSA-N. The full InChI is InChI=1S/C40H54O10/c1-21-7-13-29-23(3)33(43-35-39(29)27(21)15-17-37(5,45-35)47-49-39)19-31(41)25-9-11-26(12-10-25)32(42)20-34-24(4)30-14-8-22(2)28-16-18-38(6)46-36(44-34)40(28,30)50-48-38/h9-12,21-24,27-30,33-36H,7-8,13-20H2,1-6H3/t21-,22-,23-,24-,27+,28+,29+,30+,33-,34-,35-,36-,37+,38+,39-,40-/m1/s1.
What are the key properties of 2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone?
2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone has a molecular weight of 694.86 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]-1-[4-[2-[(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]acetyl]phenyl]ethanone is sourced from PubChem (CID 10349722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).