methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate

C31H56O7Si2 — CID 25053609

IUPACmethyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate
SMILESC=C[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@H]2[C@@H]1O[C@]1(CO[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC)C[C@H]21
InChIInChI=1S/C31H56O7Si2/c1-15-22-26-25(28(36-21(8)32)27(22)38-40(18(2)3,19(4)5)20(6)7)23-16-24(29(33)34-12)31(23,37-26)17-35-39(13,14)30(9,10)11/h15,18-20,22-28H,1,16-17H2,2-14H3/t22-,23+,24+,25+,26+,27+,28+,31-/m0/s1
InChIKeyVSDGTGILIKWAER-AHCSYBJOSA-N
MW596.95 g/mol
LogP6.88
Rot. Bonds11

About methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate

methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate (PubChem CID 25053609) has the molecular formula C31H56O7Si2 and a molecular weight of 596.95 g/mol. Its IUPAC name is methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate
PubChem CID25053609
Molecular FormulaC31H56O7Si2
Molecular Weight596.95 g/mol
Exact Mass596.36
IUPAC Namemethyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate
SMILESC=C[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@H]2[C@@H]1O[C@]1(CO[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC)C[C@H]21
InChIInChI=1S/C31H56O7Si2/c1-15-22-26-25(28(36-21(8)32)27(22)38-40(18(2)3,19(4)5)20(6)7)23-16-24(29(33)34-12)31(23,37-26)17-35-39(13,14)30(9,10)11/h15,18-20,22-28H,1,16-17H2,2-14H3/t22-,23+,24+,25+,26+,27+,28+,31-/m0/s1
InChIKeyVSDGTGILIKWAER-AHCSYBJOSA-N
XLogP6.88
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.95
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate?
The IUPAC name of methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate (CID 25053609) is methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate is C=C[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@H]2[C@@H]1O[C@]1(CO[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC)C[C@H]21.
What is the InChIKey of methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate?
The InChIKey is VSDGTGILIKWAER-AHCSYBJOSA-N. The full InChI is InChI=1S/C31H56O7Si2/c1-15-22-26-25(28(36-21(8)32)27(22)38-40(18(2)3,19(4)5)20(6)7)23-16-24(29(33)34-12)31(23,37-26)17-35-39(13,14)30(9,10)11/h15,18-20,22-28H,1,16-17H2,2-14H3/t22-,23+,24+,25+,26+,27+,28+,31-/m0/s1.
What are the key properties of methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate?
methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate has a molecular weight of 596.95 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4S,5S,7S,8S,9R,10R)-10-acetyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethenyl-9-tri(propan-2-yl)silyloxy-6-oxatricyclo[5.3.0.02,5]decane-4-carboxylate is sourced from PubChem (CID 25053609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).