(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

C22H40O2Si — CID 71770729

IUPAC(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
SMILESC=C(C)[C@@H]1CC[C@@H](C)C[C@H]1[C@H](O)CC#C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O2Si/c1-16(2)19-14-13-17(3)15-20(19)21(23)12-10-11-18(4)24-25(8,9)22(5,6)7/h17-21,23H,1,12-15H2,2-9H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyGWJRROJTLBUMKW-XDWAVFMPSA-N
MW364.65 g/mol
LogP5.78
Rot. Bonds5

About (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

(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 (PubChem CID 71770729) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71770729
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name(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
SMILESC=C(C)[C@@H]1CC[C@@H](C)C[C@H]1[C@H](O)CC#C[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O2Si/c1-16(2)19-14-13-17(3)15-20(19)21(23)12-10-11-18(4)24-25(8,9)22(5,6)7/h17-21,23H,1,12-15H2,2-9H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyGWJRROJTLBUMKW-XDWAVFMPSA-N
XLogP5.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 55.78
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

6-[Tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylhex-4-yn-3-ol
CID 10546759
trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol
CID 135066800
trans-(3S,5S)-3,5-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexan-1-ol
CID 89143888
(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexan-1-ol
CID 11099464
(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hex-2-en-1-ol
CID 11417699
(2S,3R)-2-methyl-6-methylidene-1-tri(propan-2-yl)silyloxyundec-10-yn-3-ol
CID 44549724
(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]hex-2-en-1-ol
CID 101052480
(E,1S)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)hex-2-en-1-ol
CID 101174951
(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hex-2-en-1-ol
CID 101356333
(E,1R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hept-2-en-1-ol
CID 101356334
(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
tert-butyl-dimethyl-[(2S)-1-[(1R,2R,3R,6S)-3-methyl-6-prop-1-en-2-yl-2-trimethylsilyloxycyclohexyl]but-3-yn-2-yl]oxysilane
CID 102224773

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@@H]1CC[C@@H](C)C[C@H]1[C@H](O)CC#C[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is GWJRROJTLBUMKW-XDWAVFMPSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-16(2)19-14-13-17(3)15-20(19)21(23)12-10-11-18(4)24-25(8,9)22(5,6)7/h17-21,23H,1,12-15H2,2-9H3/t17-,18+,19+,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.65 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71770729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).