(1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one

C32H60O4Si2 — CID 135010685

About (1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one

(1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one (PubChem CID 135010685) has the molecular formula C32H60O4Si2 and a molecular weight of 565.00 g/mol. Its IUPAC name is (1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one.

Molecular Properties

• Compound Name: (1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one
• PubChem CID: 135010685
• Molecular Formula: C32H60O4Si2
• Molecular Weight: 565.00 g/mol
• Exact Mass: 564.40
• IUPAC Name: (1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one
• SMILES: CC[Si](CC)(CC)O[C@@H]1C(=O)[C@H](O[Si](CC)(CC)CC)[C@H](C)C/C=C/[C@@H](C)/C=C/C(C)(C)[C@@H]2CC[C@@]1(C)O2
• InChI: InChI=1S/C32H60O4Si2/c1-12-37(13-2,14-3)35-29-26(8)20-18-19-25(7)21-23-31(9,10)27-22-24-32(11,34-27)30(28(29)33)36-38(15-4,16-5)17-6/h18-19,21,23,25-27,29-30H,12-17,20,22,24H2,1-11H3/b19-18+,23-21+/t25-,26-,27+,29-,30-,32-/m1/s1
• InChIKey: USBTYAVHNKYOAI-DYJRJKJUSA-N
• XLogP: 9.09
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.00
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one?

The IUPAC name of (1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one (CID 135010685) is (1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one.

What is the SMILES notation for (1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one?

The canonical SMILES for (1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one is CC[Si](CC)(CC)O[C@@H]1C(=O)[C@H](O[Si](CC)(CC)CC)[C@H](C)C/C=C/[C@@H](C)/C=C/C(C)(C)[C@@H]2CC[C@@]1(C)O2.

What is the InChIKey of (1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one?

The InChIKey is USBTYAVHNKYOAI-DYJRJKJUSA-N. The full InChI is InChI=1S/C32H60O4Si2/c1-12-37(13-2,14-3)35-29-26(8)20-18-19-25(7)21-23-31(9,10)27-22-24-32(11,34-27)30(28(29)33)36-38(15-4,16-5)17-6/h18-19,21,23,25-27,29-30H,12-17,20,22,24H2,1-11H3/b19-18+,23-21+/t25-,26-,27+,29-,30-,32-/m1/s1.

What are the key properties of (1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one?

(1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one has a molecular weight of 565.00 g/mol, XLogP of 9.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4R,5R,7E,9R,10E,13S)-1,5,9,12,12-pentamethyl-2,4-bis(triethylsilyloxy)-16-oxabicyclo[11.2.1]hexadeca-7,10-dien-3-one is sourced from PubChem (CID 135010685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).