6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one

C25H45BrO5Si2 — CID 11410415

IUPAC6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(C[C@@H](C[C@@H](CC#CBr)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H45BrO5Si2/c1-23(2,3)32(9,10)30-19(14-13-15-26)16-21(31-33(11,12)24(4,5)6)17-20-18-22(27)29-25(7,8)28-20/h18-19,21H,14,16-17H2,1-12H3/t19-,21-/m1/s1
InChIKeyYFAPIDKUWGDWEX-TZIWHRDSSA-N
MW561.71 g/mol
LogP7.49
Rot. Bonds9

About 6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 11410415) has the molecular formula C25H45BrO5Si2 and a molecular weight of 561.71 g/mol. Its IUPAC name is 6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID11410415
Molecular FormulaC25H45BrO5Si2
Molecular Weight561.71 g/mol
Exact Mass560.20
IUPAC Name6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(C[C@@H](C[C@@H](CC#CBr)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H45BrO5Si2/c1-23(2,3)32(9,10)30-19(14-13-15-26)16-21(31-33(11,12)24(4,5)6)17-20-18-22(27)29-25(7,8)28-20/h18-19,21H,14,16-17H2,1-12H3/t19-,21-/m1/s1
InChIKeyYFAPIDKUWGDWEX-TZIWHRDSSA-N
XLogP7.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11199485
6-[(E,2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 11250485
(2R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypent-4-ynyl]-4-(methoxymethoxy)-2,3-dihydropyran-6-one
CID 11314225

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 11410415) is 6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one is CC1(C)OC(=O)C=C(C[C@@H](C[C@@H](CC#CBr)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of 6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is YFAPIDKUWGDWEX-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H45BrO5Si2/c1-23(2,3)32(9,10)30-19(14-13-15-26)16-21(31-33(11,12)24(4,5)6)17-20-18-22(27)29-25(7,8)28-20/h18-19,21H,14,16-17H2,1-12H3/t19-,21-/m1/s1.
What are the key properties of 6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 561.71 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4R)-7-bromo-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-ynyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 11410415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).