ethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate

C30H52O6Si — CID 11734214

IUPACethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C[C@@](C)([C@@H](C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C(OC)OC)O[Si](CC)(CC)CC)O1
InChIInChI=1S/C30H52O6Si/c1-11-34-27(31)19-23-17-18-30(8,35-23)26(36-37(12-2,13-3)14-4)20-25-22(7)15-16-24(21(5)6)28(25)29(32-9)33-10/h15,17-19,21,24-26,28-29H,11-14,16,20H2,1-10H3/b23-19-/t24-,25+,26-,28-,30+/m1/s1
InChIKeyJPCBNPGRAOQBED-OIYZJLLCSA-N
MW536.83 g/mol
LogP7.03
Rot. Bonds14

About ethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate

ethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate (PubChem CID 11734214) has the molecular formula C30H52O6Si and a molecular weight of 536.83 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate
PubChem CID11734214
Molecular FormulaC30H52O6Si
Molecular Weight536.83 g/mol
Exact Mass536.35
IUPAC Nameethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C[C@@](C)([C@@H](C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C(OC)OC)O[Si](CC)(CC)CC)O1
InChIInChI=1S/C30H52O6Si/c1-11-34-27(31)19-23-17-18-30(8,35-23)26(36-37(12-2,13-3)14-4)20-25-22(7)15-16-24(21(5)6)28(25)29(32-9)33-10/h15,17-19,21,24-26,28-29H,11-14,16,20H2,1-10H3/b23-19-/t24-,25+,26-,28-,30+/m1/s1
InChIKeyJPCBNPGRAOQBED-OIYZJLLCSA-N
XLogP7.03
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.83
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate (CID 11734214) is ethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate is CCOC(=O)/C=C1/C=C[C@@](C)([C@@H](C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C(OC)OC)O[Si](CC)(CC)CC)O1.
What is the InChIKey of ethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate?
The InChIKey is JPCBNPGRAOQBED-OIYZJLLCSA-N. The full InChI is InChI=1S/C30H52O6Si/c1-11-34-27(31)19-23-17-18-30(8,35-23)26(36-37(12-2,13-3)14-4)20-25-22(7)15-16-24(21(5)6)28(25)29(32-9)33-10/h15,17-19,21,24-26,28-29H,11-14,16,20H2,1-10H3/b23-19-/t24-,25+,26-,28-,30+/m1/s1.
What are the key properties of ethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate?
ethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate has a molecular weight of 536.83 g/mol, XLogP of 7.03, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5S)-5-[(1R)-2-[(1R,5R,6R)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-triethylsilyloxyethyl]-5-methylfuran-2-ylidene]acetate is sourced from PubChem (CID 11734214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).