(2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol

C20H28O4Si — CID 10021452

IUPAC(2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol
SMILESCO[C@H]1C#C/C=C\C#C[C@@]2(O[Si](C)(C)C(C)(C)C)CC1=C[C@H](O)[C@@H]2O
InChIInChI=1S/C20H28O4Si/c1-19(2,3)25(5,6)24-20-12-10-8-7-9-11-17(23-4)15(14-20)13-16(21)18(20)22/h7-8,13,16-18,21-22H,14H2,1-6H3/b8-7-/t16-,17-,18-,20+/m0/s1
InChIKeyWOSVIQZLWZOMPR-MTBVTADASA-N
MW360.53 g/mol
LogP2.39
Rot. Bonds3

About (2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol

(2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol (PubChem CID 10021452) has the molecular formula C20H28O4Si and a molecular weight of 360.53 g/mol. Its IUPAC name is (2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol.

Molecular Properties

Compound Name(2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol
PubChem CID10021452
Molecular FormulaC20H28O4Si
Molecular Weight360.53 g/mol
Exact Mass360.18
IUPAC Name(2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol
SMILESCO[C@H]1C#C/C=C\C#C[C@@]2(O[Si](C)(C)C(C)(C)C)CC1=C[C@H](O)[C@@H]2O
InChIInChI=1S/C20H28O4Si/c1-19(2,3)25(5,6)24-20-12-10-8-7-9-11-17(23-4)15(14-20)13-16(21)18(20)22/h7-8,13,16-18,21-22H,14H2,1-6H3/b8-7-/t16-,17-,18-,20+/m0/s1
InChIKeyWOSVIQZLWZOMPR-MTBVTADASA-N
XLogP2.39
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol with MolForge

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Related Compounds

(2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol
CID 11144749
(2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol
CID 11809209
(2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol
CID 15351913
(2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol
CID 10002600
(2S,5Z,9R,10R,14R)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol
CID 10093988
(1R,2R,6R)-1-(3-hydroxypropyl)-6-triethylsilyloxycyclohex-3-ene-1,2-diol
CID 11483489
(5R,7R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-7-(hydroxymethyl)-2,3,5,6,8,8a-hexahydrochromen-7-ol
CID 23731174
1-[(2S,3aR,7aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethane-1,2-diol
CID 60202924
[(2S,5Z,9S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-12-methyl-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl] acetate
CID 102121264

Frequently Asked Questions

What is the IUPAC name of (2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol?
The IUPAC name of (2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol (CID 10021452) is (2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol.
What is the SMILES notation for (2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol?
The canonical SMILES for (2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol is CO[C@H]1C#C/C=C\C#C[C@@]2(O[Si](C)(C)C(C)(C)C)CC1=C[C@H](O)[C@@H]2O.
What is the InChIKey of (2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol?
The InChIKey is WOSVIQZLWZOMPR-MTBVTADASA-N. The full InChI is InChI=1S/C20H28O4Si/c1-19(2,3)25(5,6)24-20-12-10-8-7-9-11-17(23-4)15(14-20)13-16(21)18(20)22/h7-8,13,16-18,21-22H,14H2,1-6H3/b8-7-/t16-,17-,18-,20+/m0/s1.
What are the key properties of (2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol?
(2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol has a molecular weight of 360.53 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5Z,9S,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-2-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10,11-diol is sourced from PubChem (CID 10021452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).