4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid

C37H58O7Si — CID 69454223

IUPAC4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
SMILESC=C(CC(/C=C/CCC(/C=C/C1CC(C)=CCO1)OC)O[Si](C)(C)C(C)(C)C)CC(C)C(O)C1CC=CC(CC#CC(=O)O)O1
InChIInChI=1S/C37H58O7Si/c1-27-22-23-42-32(25-27)21-20-30(41-7)14-10-11-15-33(44-45(8,9)37(4,5)6)26-28(2)24-29(3)36(40)34-18-12-16-31(43-34)17-13-19-35(38)39/h11-12,15-16,20-22,29-34,36,40H,2,10,14,17-18,23-26H2,1,3-9H3,(H,38,39)/b15-11+,21-20+
InChIKeySPVXIYWTPCNIDT-RYUBNTAISA-N
MW642.95 g/mol
LogP7.54
Rot. Bonds16

About 4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid

4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (PubChem CID 69454223) has the molecular formula C37H58O7Si and a molecular weight of 642.95 g/mol. Its IUPAC name is 4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.

Molecular Properties

Compound Name4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
PubChem CID69454223
Molecular FormulaC37H58O7Si
Molecular Weight642.95 g/mol
Exact Mass642.40
IUPAC Name4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
SMILESC=C(CC(/C=C/CCC(/C=C/C1CC(C)=CCO1)OC)O[Si](C)(C)C(C)(C)C)CC(C)C(O)C1CC=CC(CC#CC(=O)O)O1
InChIInChI=1S/C37H58O7Si/c1-27-22-23-42-32(25-27)21-20-30(41-7)14-10-11-15-33(44-45(8,9)37(4,5)6)26-28(2)24-29(3)36(40)34-18-12-16-31(43-34)17-13-19-35(38)39/h11-12,15-16,20-22,29-34,36,40H,2,10,14,17-18,23-26H2,1,3-9H3,(H,38,39)/b15-11+,21-20+
InChIKeySPVXIYWTPCNIDT-RYUBNTAISA-N
XLogP7.54
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.95
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
The IUPAC name of 4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (CID 69454223) is 4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.
What is the SMILES notation for 4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
The canonical SMILES for 4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid is C=C(CC(/C=C/CCC(/C=C/C1CC(C)=CCO1)OC)O[Si](C)(C)C(C)(C)C)CC(C)C(O)C1CC=CC(CC#CC(=O)O)O1.
What is the InChIKey of 4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
The InChIKey is SPVXIYWTPCNIDT-RYUBNTAISA-N. The full InChI is InChI=1S/C37H58O7Si/c1-27-22-23-42-32(25-27)21-20-30(41-7)14-10-11-15-33(44-45(8,9)37(4,5)6)26-28(2)24-29(3)36(40)34-18-12-16-31(43-34)17-13-19-35(38)39/h11-12,15-16,20-22,29-34,36,40H,2,10,14,17-18,23-26H2,1,3-9H3,(H,38,39)/b15-11+,21-20+.
What are the key properties of 4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid has a molecular weight of 642.95 g/mol, XLogP of 7.54, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(7E,12E)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-11-methoxy-2-methyl-13-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid is sourced from PubChem (CID 69454223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).