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

C40H54O10 — CID 101041697

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

2-[4-[2-oxo-2-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-1-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone (PubChem CID 101041697) has the molecular formula C40H54O10 and a molecular weight of 694.86 g/mol. Its IUPAC name is 2-[4-[2-oxo-2-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-1-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-oxo-2-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-1-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone
• PubChem CID: 101041697
• Molecular Formula: C40H54O10
• Molecular Weight: 694.86 g/mol
• Exact Mass: 694.37
• IUPAC Name: 2-[4-[2-oxo-2-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-1-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone
• SMILES: CC1[C@@H](C(=O)Cc2ccc(CC(=O)[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H](C3C)[C@@]46OO5)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: 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)31(41)19-25-9-11-26(12-10-25)20-32(42)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
• InChIKey: MYOHBCWKKOKINM-XPXDNDHESA-N
• XLogP: 6.41
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.86
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-oxo-2-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-1-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone?

The IUPAC name of 2-[4-[2-oxo-2-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-1-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone (CID 101041697) is 2-[4-[2-oxo-2-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-1-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone.

What is the SMILES notation for 2-[4-[2-oxo-2-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-1-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone?

The canonical SMILES for 2-[4-[2-oxo-2-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-1-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone is CC1[C@@H](C(=O)Cc2ccc(CC(=O)[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H](C3C)[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-[4-[2-oxo-2-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-1-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone?

The InChIKey is MYOHBCWKKOKINM-XPXDNDHESA-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)31(41)19-25-9-11-26(12-10-25)20-32(42)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-[4-[2-oxo-2-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-1-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone?

2-[4-[2-oxo-2-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-1-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone has a molecular weight of 694.86 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-oxo-2-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]phenyl]-1-[(1R,4S,5R,8S,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone is sourced from PubChem (CID 101041697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).