(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde

C18H30O3Si — CID 66559462

IUPAC(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde
SMILESC#CCOC[C@]1(C=O)CCC(C)=C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O3Si/c1-8-11-20-14-18(13-19)10-9-15(2)12-16(18)21-22(6,7)17(3,4)5/h1,12-13,16H,9-11,14H2,2-7H3/t16-,18+/m0/s1
InChIKeyROSKBOJLNBYKSS-FUHWJXTLSA-N
MW322.52 g/mol
LogP3.95
Rot. Bonds6

About (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde

(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde (PubChem CID 66559462) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde
PubChem CID66559462
Molecular FormulaC18H30O3Si
Molecular Weight322.52 g/mol
Exact Mass322.20
IUPAC Name(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde
SMILESC#CCOC[C@]1(C=O)CCC(C)=C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30O3Si/c1-8-11-20-14-18(13-19)10-9-15(2)12-16(18)21-22(6,7)17(3,4)5/h1,12-13,16H,9-11,14H2,2-7H3/t16-,18+/m0/s1
InChIKeyROSKBOJLNBYKSS-FUHWJXTLSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 102275140
(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde
CID 134940097
ethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134980335
(1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carbaldehyde
CID 16127488
ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-ynoxycyclohex-3-ene-1-carboxylate
CID 101790116
ethyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carboxylate
CID 101790121
methyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 102515897

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde (CID 66559462) is (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde is C#CCOC[C@]1(C=O)CCC(C)=C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde?
The InChIKey is ROSKBOJLNBYKSS-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H30O3Si/c1-8-11-20-14-18(13-19)10-9-15(2)12-16(18)21-22(6,7)17(3,4)5/h1,12-13,16H,9-11,14H2,2-7H3/t16-,18+/m0/s1.
What are the key properties of (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde?
(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde has a molecular weight of 322.52 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 66559462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).