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

C23H46O5Si2 — CID 11510886

IUPACtrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one
SMILESCOCOCCC=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/C23H46O5Si2/c1-22(2,3)29(8,9)27-20-15-18(24)16-21(28-30(10,11)23(4,5)6)19(20)13-12-14-26-17-25-7/h13,20-21H,12,14-17H2,1-11H3/t20-,21-/m1/s1
InChIKeyNTQKPOCTIKOBFC-NHCUHLMSSA-N
MW458.79 g/mol
LogP6.07
Rot. Bonds9

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

trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one (PubChem CID 11510886) has the molecular formula C23H46O5Si2 and a molecular weight of 458.79 g/mol. Its IUPAC name is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one
PubChem CID11510886
Molecular FormulaC23H46O5Si2
Molecular Weight458.79 g/mol
Exact Mass458.29
IUPAC Nametrans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one
SMILESCOCOCCC=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/C23H46O5Si2/c1-22(2,3)29(8,9)27-20-15-18(24)16-21(28-30(10,11)23(4,5)6)19(20)13-12-14-26-17-25-7/h13,20-21H,12,14-17H2,1-11H3/t20-,21-/m1/s1
InChIKeyNTQKPOCTIKOBFC-NHCUHLMSSA-N
XLogP6.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.79
LogP ≤ 56.07
H-Bond Donors ≤ 50
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': 'het-C-het_not_in_ring', '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-(methoxymethoxy)propylidene]cyclohexan-1-one?
The IUPAC name of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one (CID 11510886) is trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one.
What is the SMILES notation for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one?
The canonical SMILES for trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one is COCOCCC=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-(methoxymethoxy)propylidene]cyclohexan-1-one?
The InChIKey is NTQKPOCTIKOBFC-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H46O5Si2/c1-22(2,3)29(8,9)27-20-15-18(24)16-21(28-30(10,11)23(4,5)6)19(20)13-12-14-26-17-25-7/h13,20-21H,12,14-17H2,1-11H3/t20-,21-/m1/s1.
What are the key properties of trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one?
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one has a molecular weight of 458.79 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-(methoxymethoxy)propylidene]cyclohexan-1-one is sourced from PubChem (CID 11510886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).