methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate

C39H54O6Si — CID 10258677

About methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate

methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate (PubChem CID 10258677) has the molecular formula C39H54O6Si and a molecular weight of 646.94 g/mol. Its IUPAC name is methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate
• PubChem CID: 10258677
• Molecular Formula: C39H54O6Si
• Molecular Weight: 646.94 g/mol
• Exact Mass: 646.37
• IUPAC Name: methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate
• SMILES: COC(=O)[C@H]1/C(=C\[C@H](C)C=O)C=C[C@H](C)[C@@H]1CC[C@@H]1C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
• InChI: InChI=1S/C39H54O6Si/c1-28(27-40)25-30-20-19-29(2)35(36(30)37(41)42-8)22-21-31-26-32(45-39(6,7)44-31)23-24-43-46(38(3,4)5,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-20,25,27-29,31-32,35-36H,21-24,26H2,1-8H3/b30-25-/t28-,29-,31+,32-,35-,36-/m0/s1
• InChIKey: BMSNDESHDQBRJM-YTVYQBFPSA-N
• XLogP: 7.02
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.94
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate?

The IUPAC name of methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate (CID 10258677) is methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1/C(=C\[C@H](C)C=O)C=C[C@H](C)[C@@H]1CC[C@@H]1C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1.

What is the InChIKey of methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate?

The InChIKey is BMSNDESHDQBRJM-YTVYQBFPSA-N. The full InChI is InChI=1S/C39H54O6Si/c1-28(27-40)25-30-20-19-29(2)35(36(30)37(41)42-8)22-21-31-26-32(45-39(6,7)44-31)23-24-43-46(38(3,4)5,33-15-11-9-12-16-33)34-17-13-10-14-18-34/h9-20,25,27-29,31-32,35-36H,21-24,26H2,1-8H3/b30-25-/t28-,29-,31+,32-,35-,36-/m0/s1.

What are the key properties of methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate?

methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate has a molecular weight of 646.94 g/mol, XLogP of 7.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10258677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).