(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol

C21H42O2Si — CID 101356353

IUPAC(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol
SMILESC/C(=C\[C@@H](O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O2Si/c1-15(2)18-11-10-16(3)12-19(18)20(22)13-17(4)14-23-24(8,9)21(5,6)7/h13,15-16,18-20,22H,10-12,14H2,1-9H3/b17-13+/t16-,18+,19-,20-/m1/s1
InChIKeyJQYKTJUKEFTRLY-KCOYWITASA-N
MW354.65 g/mol
LogP6.02
Rot. Bonds6

About (E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol

(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol (PubChem CID 101356353) has the molecular formula C21H42O2Si and a molecular weight of 354.65 g/mol. Its IUPAC name is (E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol.

Molecular Properties

Compound Name(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol
PubChem CID101356353
Molecular FormulaC21H42O2Si
Molecular Weight354.65 g/mol
Exact Mass354.30
IUPAC Name(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol
SMILESC/C(=C\[C@@H](O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O2Si/c1-15(2)18-11-10-16(3)12-19(18)20(22)13-17(4)14-23-24(8,9)21(5,6)7/h13,15-16,18-20,22H,10-12,14H2,1-9H3/b17-13+/t16-,18+,19-,20-/m1/s1
InChIKeyJQYKTJUKEFTRLY-KCOYWITASA-N
XLogP6.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.65
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4S,4aR,8R,11E,12aS)-1-(2-hydroxypropan-2-yl)-4,11-dimethyl-7-methylidene-2,3,4,4a,5,6,8,9,10,12a-decahydro-1H-benzo[10]annulen-8-ol
CID 156015369
(2S,4aR,7R,8S)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol
CID 163005197
(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylhex-4-en-3-ol
CID 10595092
2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol
CID 10880626
3,4-dimethyl-1-[(1R,2R)-2-prop-1-en-2-yl-2-triethylsilyloxycyclohexyl]pent-3-en-2-ol
CID 11122130
(E,1R)-1-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hex-2-en-1-ol
CID 12173746
(1E,3S,4S,7Z)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclohexyl-4-methyldeca-1,7-dien-3-ol
CID 14447627
(1R,7S,10R)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,10-dimethyltricyclo[5.2.1.02,6]dec-2-en-4-ol
CID 14529460
(3R,4RS,7R)-1-(tert-Butyldimethylsilyloxy)-3,7,11-trimethyl-10-dodecen-4-ol
CID 23727931
(1R,5S)-2-methyl-5-(2-triethylsilyloxypropan-2-yl)cyclohex-2-en-1-ol
CID 24755010
(2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dien-1-ol
CID 49793326
(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]hex-3-yn-1-ol
CID 71770729

Frequently Asked Questions

What is the IUPAC name of (E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol?
The IUPAC name of (E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol (CID 101356353) is (E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol.
What is the SMILES notation for (E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol?
The canonical SMILES for (E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol is C/C(=C\[C@@H](O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol?
The InChIKey is JQYKTJUKEFTRLY-KCOYWITASA-N. The full InChI is InChI=1S/C21H42O2Si/c1-15(2)18-11-10-16(3)12-19(18)20(22)13-17(4)14-23-24(8,9)21(5,6)7/h13,15-16,18-20,22H,10-12,14H2,1-9H3/b17-13+/t16-,18+,19-,20-/m1/s1.
What are the key properties of (E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol?
(E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol has a molecular weight of 354.65 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol is sourced from PubChem (CID 101356353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).