dimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate

C30H44O7Si — CID 162400959

IUPACdimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate
SMILESC=C[C@H]1C[C@H]2C3C(=CCC(C(=O)OC)=C3C(=O)OC)[C@H](OC(C)=O)C23CCC[C@]13CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H44O7Si/c1-10-19-16-22-23-20(12-13-21(26(32)34-6)24(23)27(33)35-7)25(37-18(2)31)30(22)15-11-14-29(19,30)17-36-38(8,9)28(3,4)5/h10,12,19,22-23,25H,1,11,13-17H2,2-9H3/t19-,22-,23?,25-,29-,30?/m0/s1
InChIKeyJMDYNHSFCRYQEZ-VXOBVMENSA-N
MW544.76 g/mol
LogP5.52
Rot. Bonds7

About dimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate

dimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate (PubChem CID 162400959) has the molecular formula C30H44O7Si and a molecular weight of 544.76 g/mol. Its IUPAC name is dimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate
PubChem CID162400959
Molecular FormulaC30H44O7Si
Molecular Weight544.76 g/mol
Exact Mass544.29
IUPAC Namedimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate
SMILESC=C[C@H]1C[C@H]2C3C(=CCC(C(=O)OC)=C3C(=O)OC)[C@H](OC(C)=O)C23CCC[C@]13CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H44O7Si/c1-10-19-16-22-23-20(12-13-21(26(32)34-6)24(23)27(33)35-7)25(37-18(2)31)30(22)15-11-14-29(19,30)17-36-38(8,9)28(3,4)5/h10,12,19,22-23,25H,1,11,13-17H2,2-9H3/t19-,22-,23?,25-,29-,30?/m0/s1
InChIKeyJMDYNHSFCRYQEZ-VXOBVMENSA-N
XLogP5.52
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 55.52
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 dimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate?
The IUPAC name of dimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate (CID 162400959) is dimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate?
The canonical SMILES for dimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate is C=C[C@H]1C[C@H]2C3C(=CCC(C(=O)OC)=C3C(=O)OC)[C@H](OC(C)=O)C23CCC[C@]13CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of dimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate?
The InChIKey is JMDYNHSFCRYQEZ-VXOBVMENSA-N. The full InChI is InChI=1S/C30H44O7Si/c1-10-19-16-22-23-20(12-13-21(26(32)34-6)24(23)27(33)35-7)25(37-18(2)31)30(22)15-11-14-29(19,30)17-36-38(8,9)28(3,4)5/h10,12,19,22-23,25H,1,11,13-17H2,2-9H3/t19-,22-,23?,25-,29-,30?/m0/s1.
What are the key properties of dimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate?
dimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate has a molecular weight of 544.76 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,9S,11R,12S)-2-acetyloxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethenyltetracyclo[7.6.0.01,12.03,8]pentadeca-3,6-diene-6,7-dicarboxylate is sourced from PubChem (CID 162400959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).