methyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate

C42H86O4Si2Sn — CID 11040151

IUPACmethyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate
SMILESC=CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@H](CC(/C=C/[Sn](CCCC)(CCCC)CCCC)CC(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C30H59O4Si2.3C4H9.Sn/c1-14-19-20-28(34-36(23(6)7,24(8)9)25(10)11)26(12)29(33-35(16-3,17-4)18-5)21-27(15-2)22-30(31)32-13;3*1-3-4-2;/h2,14-15,23-29H,1,16-22H2,3-13H3;3*1,3-4H2,2H3;/t26-,27?,28+,29-;;;;/m0..../s1
InChIKeyIMMWDLHJPWJSGV-YLARQQNOSA-N
MW830.03 g/mol
LogP14.05
Rot. Bonds30

About methyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate

methyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate (PubChem CID 11040151) has the molecular formula C42H86O4Si2Sn and a molecular weight of 830.03 g/mol. Its IUPAC name is methyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate.

Molecular Properties

Compound Namemethyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate
PubChem CID11040151
Molecular FormulaC42H86O4Si2Sn
Molecular Weight830.03 g/mol
Exact Mass830.51
IUPAC Namemethyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate
SMILESC=CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@H](CC(/C=C/[Sn](CCCC)(CCCC)CCCC)CC(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C30H59O4Si2.3C4H9.Sn/c1-14-19-20-28(34-36(23(6)7,24(8)9)25(10)11)26(12)29(33-35(16-3,17-4)18-5)21-27(15-2)22-30(31)32-13;3*1-3-4-2;/h2,14-15,23-29H,1,16-22H2,3-13H3;3*1,3-4H2,2H3;/t26-,27?,28+,29-;;;;/m0..../s1
InChIKeyIMMWDLHJPWJSGV-YLARQQNOSA-N
XLogP14.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.03
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate?
The IUPAC name of methyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate (CID 11040151) is methyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate.
What is the SMILES notation for methyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate?
The canonical SMILES for methyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate is C=CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@H](CC(/C=C/[Sn](CCCC)(CCCC)CCCC)CC(=O)OC)O[Si](CC)(CC)CC.
What is the InChIKey of methyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate?
The InChIKey is IMMWDLHJPWJSGV-YLARQQNOSA-N. The full InChI is InChI=1S/C30H59O4Si2.3C4H9.Sn/c1-14-19-20-28(34-36(23(6)7,24(8)9)25(10)11)26(12)29(33-35(16-3,17-4)18-5)21-27(15-2)22-30(31)32-13;3*1-3-4-2;/h2,14-15,23-29H,1,16-22H2,3-13H3;3*1,3-4H2,2H3;/t26-,27?,28+,29-;;;;/m0..../s1.
What are the key properties of methyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate?
methyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate has a molecular weight of 830.03 g/mol, XLogP of 14.05, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S,6S,7R)-6-methyl-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundec-10-enoate is sourced from PubChem (CID 11040151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).