2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one

C23H34O6 — CID 71816472

About 2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one

2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one (PubChem CID 71816472) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one
• PubChem CID: 71816472
• Molecular Formula: C23H34O6
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.24
• IUPAC Name: 2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one
• SMILES: C[C@@H]1CC[C@@]2(C)[C@@H](C)[C@@H](C[C@H](O)C3=CCCC3=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
• InChI: InChI=1S/C23H34O6/c1-13-8-10-21(3)14(2)19(12-18(25)15-6-5-7-17(15)24)26-20-23(21)16(13)9-11-22(4,27-20)28-29-23/h6,13-14,16,18-20,25H,5,7-12H2,1-4H3/t13-,14+,16+,18+,19-,20-,21+,22+,23+/m1/s1
• InChIKey: AMZUCWSEARTGCD-FXRUHXRGSA-N
• XLogP: 3.67
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one?

The IUPAC name of 2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one (CID 71816472) is 2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one.

What is the SMILES notation for 2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one?

The canonical SMILES for 2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one is C[C@@H]1CC[C@@]2(C)[C@@H](C)[C@@H](C[C@H](O)C3=CCCC3=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.

What is the InChIKey of 2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one?

The InChIKey is AMZUCWSEARTGCD-FXRUHXRGSA-N. The full InChI is InChI=1S/C23H34O6/c1-13-8-10-21(3)14(2)19(12-18(25)15-6-5-7-17(15)24)26-20-23(21)16(13)9-11-22(4,27-20)28-29-23/h6,13-14,16,18-20,25H,5,7-12H2,1-4H3/t13-,14+,16+,18+,19-,20-,21+,22+,23+/m1/s1.

What are the key properties of 2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one?

2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one has a molecular weight of 406.52 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one is sourced from PubChem (CID 71816472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).