methyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate

C41H70O6Si — CID 59558900

IUPACmethyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate
SMILESCCC(=O)CCC/C=C/C(=O)O[C@@H](C/C(C)=C/C=C/CC[C@@H](C)[C@@H](CC)O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C(C)/C=C/C(=O)OC
InChIInChI=1S/C41H70O6Si/c1-14-37(42)24-20-17-21-25-41(44)46-39(36(12)28-34(10)26-27-40(43)45-13)29-33(9)22-18-16-19-23-35(11)38(15-2)47-48(30(3)4,31(5)6)32(7)8/h16,18,21-22,25-28,30-32,35-36,38-39H,14-15,17,19-20,23-24,29H2,1-13H3/b18-16+,25-21+,27-26+,33-22+,34-28+/t35-,36+,38-,39+/m1/s1
InChIKeyWAHVRRDEZIZTSU-AWKBSUMJSA-N
MW687.09 g/mol
LogP11.19
Rot. Bonds24

About methyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate

methyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate (PubChem CID 59558900) has the molecular formula C41H70O6Si and a molecular weight of 687.09 g/mol. Its IUPAC name is methyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate
PubChem CID59558900
Molecular FormulaC41H70O6Si
Molecular Weight687.09 g/mol
Exact Mass686.49
IUPAC Namemethyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate
SMILESCCC(=O)CCC/C=C/C(=O)O[C@@H](C/C(C)=C/C=C/CC[C@@H](C)[C@@H](CC)O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C(C)/C=C/C(=O)OC
InChIInChI=1S/C41H70O6Si/c1-14-37(42)24-20-17-21-25-41(44)46-39(36(12)28-34(10)26-27-40(43)45-13)29-33(9)22-18-16-19-23-35(11)38(15-2)47-48(30(3)4,31(5)6)32(7)8/h16,18,21-22,25-28,30-32,35-36,38-39H,14-15,17,19-20,23-24,29H2,1-13H3/b18-16+,25-21+,27-26+,33-22+,34-28+/t35-,36+,38-,39+/m1/s1
InChIKeyWAHVRRDEZIZTSU-AWKBSUMJSA-N
XLogP11.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.09
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate?
The IUPAC name of methyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate (CID 59558900) is methyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate?
The canonical SMILES for methyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate is CCC(=O)CCC/C=C/C(=O)O[C@@H](C/C(C)=C/C=C/CC[C@@H](C)[C@@H](CC)O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C(C)/C=C/C(=O)OC.
What is the InChIKey of methyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate?
The InChIKey is WAHVRRDEZIZTSU-AWKBSUMJSA-N. The full InChI is InChI=1S/C41H70O6Si/c1-14-37(42)24-20-17-21-25-41(44)46-39(36(12)28-34(10)26-27-40(43)45-13)29-33(9)22-18-16-19-23-35(11)38(15-2)47-48(30(3)4,31(5)6)32(7)8/h16,18,21-22,25-28,30-32,35-36,38-39H,14-15,17,19-20,23-24,29H2,1-13H3/b18-16+,25-21+,27-26+,33-22+,34-28+/t35-,36+,38-,39+/m1/s1.
What are the key properties of methyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate?
methyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate has a molecular weight of 687.09 g/mol, XLogP of 11.19, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6S,7S,9E,11E,15R,16R)-4,6,9,15-tetramethyl-7-[(E)-7-oxonon-2-enoyl]oxy-16-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11-tetraenoate is sourced from PubChem (CID 59558900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).