ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate

C34H46O5Si — CID 132576246

IUPACethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate
SMILESC=C[C@@H]1[C@@H](C(=O)OCC)[C@H](C)C=C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C1COC(C)(C)OC1
InChIInChI=1S/C34H46O5Si/c1-9-28-30(32(35)36-10-2)24(3)21-29(31(28)25-22-37-34(7,8)38-23-25)39-40(33(4,5)6,26-17-13-11-14-18-26)27-19-15-12-16-20-27/h9,11-21,24-25,28,30-31H,1,10,22-23H2,2-8H3/t24-,28-,30+,31-/m1/s1
InChIKeyYIWHYAZCQKVZPH-KCHDQCRPSA-N
MW562.82 g/mol
LogP6.09
Rot. Bonds8

About ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate

ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate (PubChem CID 132576246) has the molecular formula C34H46O5Si and a molecular weight of 562.82 g/mol. Its IUPAC name is ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate
PubChem CID132576246
Molecular FormulaC34H46O5Si
Molecular Weight562.82 g/mol
Exact Mass562.31
IUPAC Nameethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate
SMILESC=C[C@@H]1[C@@H](C(=O)OCC)[C@H](C)C=C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C1COC(C)(C)OC1
InChIInChI=1S/C34H46O5Si/c1-9-28-30(32(35)36-10-2)24(3)21-29(31(28)25-22-37-34(7,8)38-23-25)39-40(33(4,5)6,26-17-13-11-14-18-26)27-19-15-12-16-20-27/h9,11-21,24-25,28,30-31H,1,10,22-23H2,2-8H3/t24-,28-,30+,31-/m1/s1
InChIKeyYIWHYAZCQKVZPH-KCHDQCRPSA-N
XLogP6.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.82
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate (CID 132576246) is ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate is C=C[C@@H]1[C@@H](C(=O)OCC)[C@H](C)C=C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1C1COC(C)(C)OC1.
What is the InChIKey of ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is YIWHYAZCQKVZPH-KCHDQCRPSA-N. The full InChI is InChI=1S/C34H46O5Si/c1-9-28-30(32(35)36-10-2)24(3)21-29(31(28)25-22-37-34(7,8)38-23-25)39-40(33(4,5)6,26-17-13-11-14-18-26)27-19-15-12-16-20-27/h9,11-21,24-25,28,30-31H,1,10,22-23H2,2-8H3/t24-,28-,30+,31-/m1/s1.
What are the key properties of ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate?
ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 562.82 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,5S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2,2-dimethyl-1,3-dioxan-5-yl)-6-ethenyl-2-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 132576246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).