methyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate

C33H44O7Si — CID 11093081

IUPACmethyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)CC[C@@]1(C)C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)C[C@@]1(OC(C)=O)C(=O)OC
InChIInChI=1S/C33H44O7Si/c1-24-21-33(30(36)38-8,40-25(2)34)32(6,20-19-29(35)37-7)22-26(24)23-39-41(31(3,4)5,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,22,24H,19-21,23H2,1-8H3/t24-,32+,33-/m1/s1
InChIKeyUTDGXZPWEYWBBG-JQTYSHOSSA-N
MW580.79 g/mol
LogP4.96
Rot. Bonds10

About methyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate

methyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 11093081) has the molecular formula C33H44O7Si and a molecular weight of 580.79 g/mol. Its IUPAC name is methyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID11093081
Molecular FormulaC33H44O7Si
Molecular Weight580.79 g/mol
Exact Mass580.29
IUPAC Namemethyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)CC[C@@]1(C)C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)C[C@@]1(OC(C)=O)C(=O)OC
InChIInChI=1S/C33H44O7Si/c1-24-21-33(30(36)38-8,40-25(2)34)32(6,20-19-29(35)37-7)22-26(24)23-39-41(31(3,4)5,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,22,24H,19-21,23H2,1-8H3/t24-,32+,33-/m1/s1
InChIKeyUTDGXZPWEYWBBG-JQTYSHOSSA-N
XLogP4.96
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.79
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate (CID 11093081) is methyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate is COC(=O)CC[C@@]1(C)C=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)C[C@@]1(OC(C)=O)C(=O)OC.
What is the InChIKey of methyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is UTDGXZPWEYWBBG-JQTYSHOSSA-N. The full InChI is InChI=1S/C33H44O7Si/c1-24-21-33(30(36)38-8,40-25(2)34)32(6,20-19-29(35)37-7)22-26(24)23-39-41(31(3,4)5,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,22,24H,19-21,23H2,1-8H3/t24-,32+,33-/m1/s1.
What are the key properties of methyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate?
methyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 580.79 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5R)-1-acetyloxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(3-methoxy-3-oxopropyl)-2,5-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11093081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).