2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane

C11H27NO6Si4 — CID 88886554

IUPAC2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
SMILESCO[Si]1(CCCN=C=O)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
InChIInChI=1S/C11H27NO6Si4/c1-14-22(10-8-9-12-11-13)17-20(4,5)15-19(2,3)16-21(6,7)18-22/h8-10H2,1-7H3
InChIKeyCMLXDPZKBNFMHJ-UHFFFAOYSA-N
MW381.68 g/mol
LogP2.48
Rot. Bonds5

About 2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane

2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane (PubChem CID 88886554) has the molecular formula C11H27NO6Si4 and a molecular weight of 381.68 g/mol. Its IUPAC name is 2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane.

Molecular Properties

Compound Name2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
PubChem CID88886554
Molecular FormulaC11H27NO6Si4
Molecular Weight381.68 g/mol
Exact Mass381.09
IUPAC Name2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
SMILESCO[Si]1(CCCN=C=O)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
InChIInChI=1S/C11H27NO6Si4/c1-14-22(10-8-9-12-11-13)17-20(4,5)15-19(2,3)16-21(6,7)18-22/h8-10H2,1-7H3
InChIKeyCMLXDPZKBNFMHJ-UHFFFAOYSA-N
XLogP2.48
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.68
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane?
The IUPAC name of 2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane (CID 88886554) is 2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane.
What is the SMILES notation for 2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane?
The canonical SMILES for 2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane is CO[Si]1(CCCN=C=O)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1.
What is the InChIKey of 2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane?
The InChIKey is CMLXDPZKBNFMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27NO6Si4/c1-14-22(10-8-9-12-11-13)17-20(4,5)15-19(2,3)16-21(6,7)18-22/h8-10H2,1-7H3.
What are the key properties of 2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane?
2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane has a molecular weight of 381.68 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyanatopropyl)-2-methoxy-4,4,6,6,8,8-hexamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane is sourced from PubChem (CID 88886554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).