(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one

C21H38O3Si — CID 134961704

IUPAC(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@](C)(CCC(C)=O)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-14(2)17-13-18(23)21(8,12-11-15(3)22)16(4)19(17)24-25(9,10)20(5,6)7/h16-17,19H,1,11-13H2,2-10H3/t16-,17+,19-,21+/m0/s1
InChIKeyFYNMLKWANBKLQB-ZDWTUXFCSA-N
MW366.62 g/mol
LogP5.55
Rot. Bonds6

About (2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one

(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 134961704) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is (2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID134961704
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Name(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@](C)(CCC(C)=O)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-14(2)17-13-18(23)21(8,12-11-15(3)22)16(4)19(17)24-25(9,10)20(5,6)7/h16-17,19H,1,11-13H2,2-10H3/t16-,17+,19-,21+/m0/s1
InChIKeyFYNMLKWANBKLQB-ZDWTUXFCSA-N
XLogP5.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[Tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enyl]-2,5-dimethylcyclohexane-1,3-dione
CID 164676287
(1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one
CID 10090063
(4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one
CID 10946787
4-[(1S,4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 101113589
(4R,7S,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-7-prop-1-en-2-ylspiro[4.5]decan-3-one
CID 142416102
(1S,2S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(2-oxopropyl)-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde
CID 142416103
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one;(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 165020720
(4R,5S,7S,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-7-prop-1-en-2-ylspiro[4.5]decan-3-one
CID 173873474
(5S,7S,10S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-7-prop-1-en-2-ylspiro[4.5]decan-3-one
CID 173873480
(2R,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 174010533
(4aS,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,4a,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-naphthalen-1-one
CID 10497131
5-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-2-methylpent-1-en-3-one
CID 10504503

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one (CID 134961704) is (2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@H]1CC(=O)[C@](C)(CCC(C)=O)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is FYNMLKWANBKLQB-ZDWTUXFCSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-14(2)17-13-18(23)21(8,12-11-15(3)22)16(4)19(17)24-25(9,10)20(5,6)7/h16-17,19H,1,11-13H2,2-10H3/t16-,17+,19-,21+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one?
(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 366.62 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 134961704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).