(2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one

C21H40O2Si — CID 99772178

IUPAC(2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@@H]1CC(=O)[C@@H](C)C[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C21H40O2Si/c1-10-11-17-13-20(22)16(4)12-18(17)19(15(2)3)14-23-24(8,9)21(5,6)7/h10,15-19H,1,11-14H2,2-9H3/t16-,17+,18+,19-/m0/s1
InChIKeyGHKYCQMJQPJVEZ-MANSERQUSA-N
MW352.64 g/mol
LogP6.09
Rot. Bonds7

About (2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one

(2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one (PubChem CID 99772178) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is (2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one
PubChem CID99772178
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name(2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@@H]1CC(=O)[C@@H](C)C[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C21H40O2Si/c1-10-11-17-13-20(22)16(4)12-18(17)19(15(2)3)14-23-24(8,9)21(5,6)7/h10,15-19H,1,11-14H2,2-9H3/t16-,17+,18+,19-/m0/s1
InChIKeyGHKYCQMJQPJVEZ-MANSERQUSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one?
The IUPAC name of (2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one (CID 99772178) is (2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for (2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one?
The canonical SMILES for (2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one is C=CC[C@@H]1CC(=O)[C@@H](C)C[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of (2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one?
The InChIKey is GHKYCQMJQPJVEZ-MANSERQUSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-10-11-17-13-20(22)16(4)12-18(17)19(15(2)3)14-23-24(8,9)21(5,6)7/h10,15-19H,1,11-14H2,2-9H3/t16-,17+,18+,19-/m0/s1.
What are the key properties of (2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one?
(2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one has a molecular weight of 352.64 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-methyl-5-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 99772178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).