dimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate

C31H34O6Si — CID 177453453

IUPACdimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate
SMILESCOC(=O)/C1=C(\C(=O)OC)[C@@]2(c3ccccc3)O/C(=C([Si](C)(C)C)\C(OC)=C3\CCC[C@H]13)c1ccccc12
InChIInChI=1S/C31H34O6Si/c1-34-26-21-17-12-16-20(21)24(29(32)35-2)25(30(33)36-3)31(19-13-8-7-9-14-19)23-18-11-10-15-22(23)27(37-31)28(26)38(4,5)6/h7-11,13-15,18,20H,12,16-17H2,1-6H3/b25-24+,26-21+,28-27+/t20-,31-/m0/s1
InChIKeyAZUWDSULOZKXTO-SKBSRFGXSA-N
MW530.69 g/mol
LogP5.91
Rot. Bonds5

About dimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate

dimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate (PubChem CID 177453453) has the molecular formula C31H34O6Si and a molecular weight of 530.69 g/mol. Its IUPAC name is dimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate
PubChem CID177453453
Molecular FormulaC31H34O6Si
Molecular Weight530.69 g/mol
Exact Mass530.21
IUPAC Namedimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate
SMILESCOC(=O)/C1=C(\C(=O)OC)[C@@]2(c3ccccc3)O/C(=C([Si](C)(C)C)\C(OC)=C3\CCC[C@H]13)c1ccccc12
InChIInChI=1S/C31H34O6Si/c1-34-26-21-17-12-16-20(21)24(29(32)35-2)25(30(33)36-3)31(19-13-8-7-9-14-19)23-18-11-10-15-22(23)27(37-31)28(26)38(4,5)6/h7-11,13-15,18,20H,12,16-17H2,1-6H3/b25-24+,26-21+,28-27+/t20-,31-/m0/s1
InChIKeyAZUWDSULOZKXTO-SKBSRFGXSA-N
XLogP5.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate (CID 177453453) is dimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate is COC(=O)/C1=C(\C(=O)OC)[C@@]2(c3ccccc3)O/C(=C([Si](C)(C)C)\C(OC)=C3\CCC[C@H]13)c1ccccc12.
What is the InChIKey of dimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate?
The InChIKey is AZUWDSULOZKXTO-SKBSRFGXSA-N. The full InChI is InChI=1S/C31H34O6Si/c1-34-26-21-17-12-16-20(21)24(29(32)35-2)25(30(33)36-3)31(19-13-8-7-9-14-19)23-18-11-10-15-22(23)27(37-31)28(26)38(4,5)6/h7-11,13-15,18,20H,12,16-17H2,1-6H3/b25-24+,26-21+,28-27+/t20-,31-/m0/s1.
What are the key properties of dimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate?
dimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate has a molecular weight of 530.69 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2Z,4S,8E,10E)-9-methoxy-1-phenyl-10-trimethylsilyl-18-oxatetracyclo[9.6.1.04,8.012,17]octadeca-2,8,10,12,14,16-hexaene-2,3-dicarboxylate is sourced from PubChem (CID 177453453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).