(5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol

C38H74O5Si3 — CID 57311221

IUPAC(5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol
SMILESCCCCCC=CC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C#CC#CC(O)[C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H74O5Si3/c1-17-18-19-20-21-22-29-34(42-45(13,14)37(5,6)7)32(39)27-23-24-28-33(40)35(43-46(15,16)38(8,9)10)30-25-26-31-41-44(11,12)36(2,3)4/h21-22,32-35,39-40H,17-20,25-26,29-31H2,1-16H3/t32?,33?,34-,35+/m1/s1
InChIKeyHDYWODGJXFLCPV-TXYLUTSISA-N
MW695.26 g/mol
LogP10.21
Rot. Bonds18

About (5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol

(5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol (PubChem CID 57311221) has the molecular formula C38H74O5Si3 and a molecular weight of 695.26 g/mol. Its IUPAC name is (5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol.

Molecular Properties

Compound Name(5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol
PubChem CID57311221
Molecular FormulaC38H74O5Si3
Molecular Weight695.26 g/mol
Exact Mass694.48
IUPAC Name(5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol
SMILESCCCCCC=CC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C#CC#CC(O)[C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H74O5Si3/c1-17-18-19-20-21-22-29-34(42-45(13,14)37(5,6)7)32(39)27-23-24-28-33(40)35(43-46(15,16)38(8,9)10)30-25-26-31-41-44(11,12)36(2,3)4/h21-22,32-35,39-40H,17-20,25-26,29-31H2,1-16H3/t32?,33?,34-,35+/m1/s1
InChIKeyHDYWODGJXFLCPV-TXYLUTSISA-N
XLogP10.21
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.26
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol?
The IUPAC name of (5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol (CID 57311221) is (5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol.
What is the SMILES notation for (5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol?
The canonical SMILES for (5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol is CCCCCC=CC[C@@H](O[Si](C)(C)C(C)(C)C)C(O)C#CC#CC(O)[C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol?
The InChIKey is HDYWODGJXFLCPV-TXYLUTSISA-N. The full InChI is InChI=1S/C38H74O5Si3/c1-17-18-19-20-21-22-29-34(42-45(13,14)37(5,6)7)32(39)27-23-24-28-33(40)35(43-46(15,16)38(8,9)10)30-25-26-31-41-44(11,12)36(2,3)4/h21-22,32-35,39-40H,17-20,25-26,29-31H2,1-16H3/t32?,33?,34-,35+/m1/s1.
What are the key properties of (5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol?
(5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol has a molecular weight of 695.26 g/mol, XLogP of 10.21, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,12R)-1,5,12-tris[[tert-butyl(dimethyl)silyl]oxy]icos-14-en-7,9-diyne-6,11-diol is sourced from PubChem (CID 57311221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).