(E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol

C22H44O5Si2 — CID 10670981

IUPAC(E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol
SMILESCOCO[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)[C@@H](O)C#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si2/c1-21(2,3)28(8,9)26-16-12-14-19(23)20(25-18-24-7)15-13-17-27-29(10,11)22(4,5)6/h13,15,19-20,23H,16-18H2,1-11H3/b15-13+/t19-,20+/m0/s1
InChIKeyNIIHIDUNMDCYNW-VIDFKJSCSA-N
MW444.76 g/mol
LogP4.94
Rot. Bonds10

About (E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol

(E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol (PubChem CID 10670981) has the molecular formula C22H44O5Si2 and a molecular weight of 444.76 g/mol. Its IUPAC name is (E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol.

Molecular Properties

Compound Name(E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol
PubChem CID10670981
Molecular FormulaC22H44O5Si2
Molecular Weight444.76 g/mol
Exact Mass444.27
IUPAC Name(E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol
SMILESCOCO[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)[C@@H](O)C#CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si2/c1-21(2,3)28(8,9)26-16-12-14-19(23)20(25-18-24-7)15-13-17-27-29(10,11)22(4,5)6/h13,15,19-20,23H,16-18H2,1-11H3/b15-13+/t19-,20+/m0/s1
InChIKeyNIIHIDUNMDCYNW-VIDFKJSCSA-N
XLogP4.94
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.76
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol?
The IUPAC name of (E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol (CID 10670981) is (E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol.
What is the SMILES notation for (E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol?
The canonical SMILES for (E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol is COCO[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)[C@@H](O)C#CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol?
The InChIKey is NIIHIDUNMDCYNW-VIDFKJSCSA-N. The full InChI is InChI=1S/C22H44O5Si2/c1-21(2,3)28(8,9)26-16-12-14-19(23)20(25-18-24-7)15-13-17-27-29(10,11)22(4,5)6/h13,15,19-20,23H,16-18H2,1-11H3/b15-13+/t19-,20+/m0/s1.
What are the key properties of (E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol?
(E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol has a molecular weight of 444.76 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(methoxymethoxy)oct-6-en-2-yn-4-ol is sourced from PubChem (CID 10670981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).