dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate

C43H66O10Si2 — CID 10898091

IUPACdimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@@]2(C(=O)OC)CO[C@H]3C(OCC4=CCCC4)=C(C)[C@@H]4[C@@](OCc5ccccc5)(C(=O)OC)OC[C@@]14[C@@H]32
InChIInChI=1S/C43H66O10Si2/c1-10-54(11-2,12-3)52-33-25-34(53-55(13-4,14-5)15-6)42(39(44)46-8)28-49-36-35(48-26-31-23-19-20-24-31)30(7)37-41(33,38(36)42)29-51-43(37,40(45)47-9)50-27-32-21-17-16-18-22-32/h16-18,21-23,33-34,36-38H,10-15,19-20,24-29H2,1-9H3/t33-,34+,36-,37-,38+,41+,42-,43-/m0/s1
InChIKeySAGIRRIMRJYAAV-JSQFVAIASA-N
MW799.16 g/mol
LogP8.48
Rot. Bonds18

About dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate

dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate (PubChem CID 10898091) has the molecular formula C43H66O10Si2 and a molecular weight of 799.16 g/mol. Its IUPAC name is dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate
PubChem CID10898091
Molecular FormulaC43H66O10Si2
Molecular Weight799.16 g/mol
Exact Mass798.42
IUPAC Namedimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@@]2(C(=O)OC)CO[C@H]3C(OCC4=CCCC4)=C(C)[C@@H]4[C@@](OCc5ccccc5)(C(=O)OC)OC[C@@]14[C@@H]32
InChIInChI=1S/C43H66O10Si2/c1-10-54(11-2,12-3)52-33-25-34(53-55(13-4,14-5)15-6)42(39(44)46-8)28-49-36-35(48-26-31-23-19-20-24-31)30(7)37-41(33,38(36)42)29-51-43(37,40(45)47-9)50-27-32-21-17-16-18-22-32/h16-18,21-23,33-34,36-38H,10-15,19-20,24-29H2,1-9H3/t33-,34+,36-,37-,38+,41+,42-,43-/m0/s1
InChIKeySAGIRRIMRJYAAV-JSQFVAIASA-N
XLogP8.48
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.16
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate?
The IUPAC name of dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate (CID 10898091) is dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate is CC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@@]2(C(=O)OC)CO[C@H]3C(OCC4=CCCC4)=C(C)[C@@H]4[C@@](OCc5ccccc5)(C(=O)OC)OC[C@@]14[C@@H]32.
What is the InChIKey of dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate?
The InChIKey is SAGIRRIMRJYAAV-JSQFVAIASA-N. The full InChI is InChI=1S/C43H66O10Si2/c1-10-54(11-2,12-3)52-33-25-34(53-55(13-4,14-5)15-6)42(39(44)46-8)28-49-36-35(48-26-31-23-19-20-24-31)30(7)37-41(33,38(36)42)29-51-43(37,40(45)47-9)50-27-32-21-17-16-18-22-32/h16-18,21-23,33-34,36-38H,10-15,19-20,24-29H2,1-9H3/t33-,34+,36-,37-,38+,41+,42-,43-/m0/s1.
What are the key properties of dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate?
dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate has a molecular weight of 799.16 g/mol, XLogP of 8.48, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-(cyclopenten-1-ylmethoxy)-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate is sourced from PubChem (CID 10898091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).