(4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol

C25H44O4Si — CID 58913832

IUPAC(4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol
SMILESC=CC(C)(C#CC1(O)C(C)=C[C@H](O[Si](C)(C)C(C)(C)C)CC1(C)C)OC(C)OCC
InChIInChI=1S/C25H44O4Si/c1-13-24(10,28-20(4)27-14-2)15-16-25(26)19(3)17-21(18-23(25,8)9)29-30(11,12)22(5,6)7/h13,17,20-21,26H,1,14,18H2,2-12H3/t20?,21-,24?,25?/m0/s1
InChIKeyBTBAFDWBPDRHIJ-MVPSRNBRSA-N
MW436.71 g/mol
LogP5.83
Rot. Bonds7

About (4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol

(4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol (PubChem CID 58913832) has the molecular formula C25H44O4Si and a molecular weight of 436.71 g/mol. Its IUPAC name is (4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol
PubChem CID58913832
Molecular FormulaC25H44O4Si
Molecular Weight436.71 g/mol
Exact Mass436.30
IUPAC Name(4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol
SMILESC=CC(C)(C#CC1(O)C(C)=C[C@H](O[Si](C)(C)C(C)(C)C)CC1(C)C)OC(C)OCC
InChIInChI=1S/C25H44O4Si/c1-13-24(10,28-20(4)27-14-2)15-16-25(26)19(3)17-21(18-23(25,8)9)29-30(11,12)22(5,6)7/h13,17,20-21,26H,1,14,18H2,2-12H3/t20?,21-,24?,25?/m0/s1
InChIKeyBTBAFDWBPDRHIJ-MVPSRNBRSA-N
XLogP5.83
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 11048819
(8S,9S)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 11070571
(8S,9S)-8-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 100938581
(8S,9R)-8-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 100938582
1-Ethoxy-[1-(2,6,6-trimethyl-1-hydroxy-2-cyclohexen-1-yl)-3-methyl-4-penten-1-yn-3-oxy]ethane
CID 23338328
8-(5,5-Dimethoxy-3-methylpent-3-en-1-ynyl)-3,7,9,9-tetramethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 88495859
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol
CID 89341258
(2R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol
CID 10928259
(2R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hept-4-yn-3-ol
CID 11293512
(2R)-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-7-tri(propan-2-yl)silyloxyhept-3-yn-2-ol
CID 11554753
6-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2R,6R)-2-(methoxymethoxy)-3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]hex-3-yn-2-ol
CID 11596992
(2R)-1-[(1S,2R,6R)-2-(methoxymethoxy)-4-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-6-tri(propan-2-yl)silyloxyhex-3-yn-2-ol
CID 16732039

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
The IUPAC name of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol (CID 58913832) is (4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol is C=CC(C)(C#CC1(O)C(C)=C[C@H](O[Si](C)(C)C(C)(C)C)CC1(C)C)OC(C)OCC.
What is the InChIKey of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
The InChIKey is BTBAFDWBPDRHIJ-MVPSRNBRSA-N. The full InChI is InChI=1S/C25H44O4Si/c1-13-24(10,28-20(4)27-14-2)15-16-25(26)19(3)17-21(18-23(25,8)9)29-30(11,12)22(5,6)7/h13,17,20-21,26H,1,14,18H2,2-12H3/t20?,21-,24?,25?/m0/s1.
What are the key properties of (4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol?
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol has a molecular weight of 436.71 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,6,6-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 58913832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).