trans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one

C20H40O2Si — CID 154716086

IUPACtrans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one
SMILESCCO[C@H]1CC(=O)C(C)(C)[C@@H](C[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C20H40O2Si/c1-10-22-18-11-17(20(8,9)19(21)12-18)13-23(14(2)3,15(4)5)16(6)7/h14-18H,10-13H2,1-9H3/t17-,18-/m1/s1
InChIKeyDYYFTPWLCBDCQH-QZTJIDSGSA-N
MW340.62 g/mol
LogP6.08
Rot. Bonds7

About trans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one

trans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one (PubChem CID 154716086) has the molecular formula C20H40O2Si and a molecular weight of 340.62 g/mol. Its IUPAC name is trans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one
PubChem CID154716086
Molecular FormulaC20H40O2Si
Molecular Weight340.62 g/mol
Exact Mass340.28
IUPAC Nametrans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one
SMILESCCO[C@H]1CC(=O)C(C)(C)[C@@H](C[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C20H40O2Si/c1-10-22-18-11-17(20(8,9)19(21)12-18)13-23(14(2)3,15(4)5)16(6)7/h14-18H,10-13H2,1-9H3/t17-,18-/m1/s1
InChIKeyDYYFTPWLCBDCQH-QZTJIDSGSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.62
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(3S,5R)-5-ethoxy-2,2-diethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one
CID 44249568
(6S,8R)-8-ethoxy-6-[tri(propan-2-yl)silylmethyl]spiro[4.5]decan-10-one
CID 154716088
(1S,3R)-3-ethoxy-1-[tri(propan-2-yl)silylmethyl]spiro[5.5]undecan-5-one
CID 154716089
trans-(3S,5R)-5-ethoxy-2,2-diethyl-3-(trimethylsilylmethyl)cyclohexan-1-one
CID 154721852
(4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 164673506
trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 15356455
(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-3,3-dimethylcyclohexan-1-one
CID 11220700
cis-(3R,5S)-3-butan-2-yl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 15356451
trans-(3S,5S)-3-butan-2-yl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 15356452
cis-(3R,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 15356454
(3R,4R,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 15456412
(3S,4S,5S)-3-butyl-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 15456414

Frequently Asked Questions

What is the IUPAC name of trans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one?
The IUPAC name of trans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one (CID 154716086) is trans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one.
What is the SMILES notation for trans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one?
The canonical SMILES for trans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one is CCO[C@H]1CC(=O)C(C)(C)[C@@H](C[Si](C(C)C)(C(C)C)C(C)C)C1.
What is the InChIKey of trans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one?
The InChIKey is DYYFTPWLCBDCQH-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H40O2Si/c1-10-22-18-11-17(20(8,9)19(21)12-18)13-23(14(2)3,15(4)5)16(6)7/h14-18H,10-13H2,1-9H3/t17-,18-/m1/s1.
What are the key properties of trans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one?
trans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one has a molecular weight of 340.62 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5R)-5-ethoxy-2,2-dimethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one is sourced from PubChem (CID 154716086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).