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

C18H32O3Si — CID 134940097

IUPAC(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde
SMILESC=CCO[C@H]1C=C(C)CC[C@@]1(C=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O3Si/c1-8-11-20-16-12-15(2)9-10-18(16,13-19)14-21-22(6,7)17(3,4)5/h8,12-13,16H,1,9-11,14H2,2-7H3/t16-,18+/m0/s1
InChIKeyOQTCVKIBMAADGZ-FUHWJXTLSA-N
MW324.54 g/mol
LogP4.50
Rot. Bonds7

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

(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde (PubChem CID 134940097) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde
PubChem CID134940097
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde
SMILESC=CCO[C@H]1C=C(C)CC[C@@]1(C=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O3Si/c1-8-11-20-16-12-15(2)9-10-18(16,13-19)14-21-22(6,7)17(3,4)5/h8,12-13,16H,1,9-11,14H2,2-7H3/t16-,18+/m0/s1
InChIKeyOQTCVKIBMAADGZ-FUHWJXTLSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]acetaldehyde
CID 12132480
2-[(2R,3S,6S)-3-methyl-6-[(E,2S)-6-methyl-2-tri(propan-2-yl)silyloxyhept-3-enyl]oxan-2-yl]acetaldehyde
CID 16742608
2-[(2R,6R)-2-[(2S)-2-methyl-4-(trimethylsilylmethyl)pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde
CID 11460617
(1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carbaldehyde
CID 16127488
2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde
CID 16726291
ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate
CID 57326932
(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-(prop-2-ynoxymethyl)cyclohex-3-ene-1-carbaldehyde
CID 66559462
2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde
CID 101567262
ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-ynoxycyclohex-3-ene-1-carboxylate
CID 101790116
2-[(2R,6R)-2-[(2R)-2-methyl-4-(trimethylsilylmethyl)pent-4-enyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde
CID 102304431

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde (CID 134940097) is (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde is C=CCO[C@H]1C=C(C)CC[C@@]1(C=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde?
The InChIKey is OQTCVKIBMAADGZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-8-11-20-16-12-15(2)9-10-18(16,13-19)14-21-22(6,7)17(3,4)5/h8,12-13,16H,1,9-11,14H2,2-7H3/t16-,18+/m0/s1.
What are the key properties of (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde?
(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde has a molecular weight of 324.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 134940097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).