trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one

C27H56O4Si3 — CID 11649424

IUPACtrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OCCC=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O4Si3/c1-25(2,3)32(10,11)29-18-16-17-22-23(30-33(12,13)26(4,5)6)19-21(28)20-24(22)31-34(14,15)27(7,8)9/h17,23-24H,16,18-20H2,1-15H3/t23-,24-/m1/s1
InChIKeyUHUZPIDIBTWSOP-DNQXCXABSA-N
MW529.00 g/mol
LogP8.47
Rot. Bonds8

About trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one

trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one (PubChem CID 11649424) has the molecular formula C27H56O4Si3 and a molecular weight of 529.00 g/mol. Its IUPAC name is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one
PubChem CID11649424
Molecular FormulaC27H56O4Si3
Molecular Weight529.00 g/mol
Exact Mass528.35
IUPAC Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)OCCC=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O4Si3/c1-25(2,3)32(10,11)29-18-16-17-22-23(30-33(12,13)26(4,5)6)19-21(28)20-24(22)31-34(14,15)27(7,8)9/h17,23-24H,16,18-20H2,1-15H3/t23-,24-/m1/s1
InChIKeyUHUZPIDIBTWSOP-DNQXCXABSA-N
XLogP8.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.00
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one (CID 11649424) is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one is CC(C)(C)[Si](C)(C)OCCC=C1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one?
The InChIKey is UHUZPIDIBTWSOP-DNQXCXABSA-N. The full InChI is InChI=1S/C27H56O4Si3/c1-25(2,3)32(10,11)29-18-16-17-22-23(30-33(12,13)26(4,5)6)19-21(28)20-24(22)31-34(14,15)27(7,8)9/h17,23-24H,16,18-20H2,1-15H3/t23-,24-/m1/s1.
What are the key properties of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one?
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one has a molecular weight of 529.00 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropylidene]cyclohexan-1-one is sourced from PubChem (CID 11649424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).