ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate

C28H52O6Si — CID 15953256

About ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate

ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate (PubChem CID 15953256) has the molecular formula C28H52O6Si and a molecular weight of 512.80 g/mol. Its IUPAC name is ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate
• PubChem CID: 15953256
• Molecular Formula: C28H52O6Si
• Molecular Weight: 512.80 g/mol
• Exact Mass: 512.35
• IUPAC Name: ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate
• SMILES: C=CC(=C)C[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OCOC)[C@@H]1CC[C@H](CC(=O)OCC)O1
• InChI: InChI=1S/C28H52O6Si/c1-12-22(9)16-23(10)27(34-35(19(3)4,20(5)6)21(7)8)28(32-18-30-11)25-15-14-24(33-25)17-26(29)31-13-2/h12,19-21,23-25,27-28H,1,9,13-18H2,2-8,10-11H3/t23-,24-,25+,27-,28-/m1/s1
• InChIKey: DXKVTDFWIAIIFC-FOJJTFNQSA-N
• XLogP: 6.81
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.80
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate?

The IUPAC name of ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate (CID 15953256) is ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate.

What is the SMILES notation for ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate?

The canonical SMILES for ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate is C=CC(=C)C[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OCOC)[C@@H]1CC[C@H](CC(=O)OCC)O1.

What is the InChIKey of ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate?

The InChIKey is DXKVTDFWIAIIFC-FOJJTFNQSA-N. The full InChI is InChI=1S/C28H52O6Si/c1-12-22(9)16-23(10)27(34-35(19(3)4,20(5)6)21(7)8)28(32-18-30-11)25-15-14-24(33-25)17-26(29)31-13-2/h12,19-21,23-25,27-28H,1,9,13-18H2,2-8,10-11H3/t23-,24-,25+,27-,28-/m1/s1.

What are the key properties of ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate?

ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate has a molecular weight of 512.80 g/mol, XLogP of 6.81, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate is sourced from PubChem (CID 15953256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).