(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde

C17H32O2Si — CID 140798037

IUPAC(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C[C@H](C(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O2Si/c1-12(2)14-9-15(11-18)13(3)16(10-14)19-20(7,8)17(4,5)6/h11-12,14,16H,9-10H2,1-8H3/t14-,16-/m0/s1
InChIKeyUJOOSVRUSJBFPW-HOCLYGCPSA-N
MW296.53 g/mol
LogP4.96
Rot. Bonds4

About (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde

(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde (PubChem CID 140798037) has the molecular formula C17H32O2Si and a molecular weight of 296.53 g/mol. Its IUPAC name is (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde
PubChem CID140798037
Molecular FormulaC17H32O2Si
Molecular Weight296.53 g/mol
Exact Mass296.22
IUPAC Name(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde
SMILESCC1=C(C=O)C[C@H](C(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O2Si/c1-12(2)14-9-15(11-18)13(3)16(10-14)19-20(7,8)17(4,5)6/h11-12,14,16H,9-10H2,1-8H3/t14-,16-/m0/s1
InChIKeyUJOOSVRUSJBFPW-HOCLYGCPSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-2-methyl-5-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]cyclohex-2-en-1-one
CID 134945473
2-[(1R,6S)-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylbut-2-enyl]-4-methylcyclohex-3-en-1-yl]acetaldehyde
CID 162397380
5-[Tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexene-1-carbaldehyde
CID 11022379
3,5-Bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylcyclohexene-1-carbaldehyde
CID 13886708
(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-methylidenecyclohexene-1-carbaldehyde
CID 89472489
4-[2-Tri(propan-2-yl)silyloxyethyl]cyclohexene-1,2-dicarbaldehyde
CID 91226156
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-propan-2-ylcyclohexene-1-carbaldehyde
CID 140798043
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 140847787
(1S,4aR)-7-methyl-1-(2-methylpropyl)-3,3-di(propan-2-yl)-1,4,4a,5-tetrahydrocyclopenta[d]oxasilin-6-one
CID 156625575
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carbaldehyde
CID 157169562
methyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-pentan-3-ylcyclohexene-1-carboxylate
CID 157169563
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde;(3S,5S)-3-hydroxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde
CID 158135289

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde?
The IUPAC name of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde (CID 140798037) is (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde?
The canonical SMILES for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde is CC1=C(C=O)C[C@H](C(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde?
The InChIKey is UJOOSVRUSJBFPW-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H32O2Si/c1-12(2)14-9-15(11-18)13(3)16(10-14)19-20(7,8)17(4,5)6/h11-12,14,16H,9-10H2,1-8H3/t14-,16-/m0/s1.
What are the key properties of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde?
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde has a molecular weight of 296.53 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 140798037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).