2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid

C42H68O6Si2 — CID 102579743

IUPAC2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
SMILESC/C(=C\Cc1ccccc1)CC[C@H](C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C/C(C)=C/C/C=C/C/C(CC(=O)O)=C\C(=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H68O6Si2/c1-32(23-25-34-20-16-14-17-21-34)24-26-36(47-49(9,10)41(3,4)5)30-37-31-38(48-50(11,12)42(6,7)8)27-33(2)19-15-13-18-22-35(28-39(43)44)29-40(45)46-37/h13-14,16-21,23,29,36-38H,15,22,24-28,30-31H2,1-12H3,(H,43,44)/b18-13+,32-23+,33-19+,35-29+/t36-,37+,38-/m1/s1
InChIKeyQBUSJVNMUHXRSA-GTAPWXKLSA-N
MW725.17 g/mol
LogP11.52
Rot. Bonds13

About 2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid

2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid (PubChem CID 102579743) has the molecular formula C42H68O6Si2 and a molecular weight of 725.17 g/mol. Its IUPAC name is 2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
PubChem CID102579743
Molecular FormulaC42H68O6Si2
Molecular Weight725.17 g/mol
Exact Mass724.46
IUPAC Name2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
SMILESC/C(=C\Cc1ccccc1)CC[C@H](C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C/C(C)=C/C/C=C/C/C(CC(=O)O)=C\C(=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C42H68O6Si2/c1-32(23-25-34-20-16-14-17-21-34)24-26-36(47-49(9,10)41(3,4)5)30-37-31-38(48-50(11,12)42(6,7)8)27-33(2)19-15-13-18-22-35(28-39(43)44)29-40(45)46-37/h13-14,16-21,23,29,36-38H,15,22,24-28,30-31H2,1-12H3,(H,43,44)/b18-13+,32-23+,33-19+,35-29+/t36-,37+,38-/m1/s1
InChIKeyQBUSJVNMUHXRSA-GTAPWXKLSA-N
XLogP11.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.17
LogP ≤ 511.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid with MolForge

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Related Compounds

2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid
CID 162983600
2-[(3E,6Z,9Z,12R,14S)-12-hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
CID 6444215
2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
CID 54153804
2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
CID 162943045
[(E,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methyl-1-oxo-10-phenyldec-8-en-3-yl] 2,2-dimethylpropanoate
CID 11612588
(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582
tert-butyl-dimethyl-[1-(oxetan-2-yl)-4-phenylbutan-2-yl]oxysilane
CID 101441536
2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19836141
2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]benzoic acid
CID 69196947
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-1-ol
CID 139246891
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CID 46844681

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid?
The IUPAC name of 2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid (CID 102579743) is 2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid.
What is the SMILES notation for 2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid?
The canonical SMILES for 2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid is C/C(=C\Cc1ccccc1)CC[C@H](C[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C/C(C)=C/C/C=C/C/C(CC(=O)O)=C\C(=O)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid?
The InChIKey is QBUSJVNMUHXRSA-GTAPWXKLSA-N. The full InChI is InChI=1S/C42H68O6Si2/c1-32(23-25-34-20-16-14-17-21-34)24-26-36(47-49(9,10)41(3,4)5)30-37-31-38(48-50(11,12)42(6,7)8)27-33(2)19-15-13-18-22-35(28-39(43)44)29-40(45)46-37/h13-14,16-21,23,29,36-38H,15,22,24-28,30-31H2,1-12H3,(H,43,44)/b18-13+,32-23+,33-19+,35-29+/t36-,37+,38-/m1/s1.
What are the key properties of 2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid?
2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid has a molecular weight of 725.17 g/mol, XLogP of 11.52, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,6E,9E,12R,14S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylhept-5-enyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid is sourced from PubChem (CID 102579743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).