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

C22H30O4Si — CID 134901236

IUPACmethyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C#C/C=C\C#C[C@H](O[Si](C)(C)C(C)(C)C)C(=C[C@H]1OC)C2
InChIInChI=1S/C22H30O4Si/c1-22(2,3)27(6,7)26-18-13-11-9-8-10-12-16-14-17(18)15-19(24-4)20(16)21(23)25-5/h8-9,15-16,18-20H,14H2,1-7H3/b9-8-/t16-,18-,19+,20+/m0/s1
InChIKeyGFNGAODHWSKNLY-MQKLOODWSA-N
MW386.56 g/mol
LogP3.70
Rot. Bonds4

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

methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate (PubChem CID 134901236) has the molecular formula C22H30O4Si and a molecular weight of 386.56 g/mol. Its IUPAC name is methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate
PubChem CID134901236
Molecular FormulaC22H30O4Si
Molecular Weight386.56 g/mol
Exact Mass386.19
IUPAC Namemethyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C#C/C=C\C#C[C@H](O[Si](C)(C)C(C)(C)C)C(=C[C@H]1OC)C2
InChIInChI=1S/C22H30O4Si/c1-22(2,3)27(6,7)26-18-13-11-9-8-10-12-16-14-17(18)15-19(24-4)20(16)21(23)25-5/h8-9,15-16,18-20H,14H2,1-7H3/b9-8-/t16-,18-,19+,20+/m0/s1
InChIKeyGFNGAODHWSKNLY-MQKLOODWSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
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 methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate with MolForge

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Related Compounds

[(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate
CID 56930163
(3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one
CID 56930302
dimethyl (1S,2R,7R,8S)-1-trimethylsilyloxytricyclo[6.2.2.02,7]dodeca-4,9,11-triene-9,10-dicarboxylate
CID 134889405
methyl (2R,5Z,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate
CID 134976161
methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate
CID 134977138
methyl (2S,5Z,10R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate
CID 134978373
methyl (1S,2S,6S,8S,8aR)-6-acetyloxy-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 57696593
[(1S,3S,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3-methoxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 59767930
dimethyl 2-[(1R,4S)-4-acetyloxycyclohex-2-en-1-yl]-2-but-2-ynylpropanedioate
CID 12174546
dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-but-2-ynylpropanedioate
CID 12174547
dimethyl 2-[2-((1S,6R)-2-{[tert-butyl(dimethyl)silyl]oxy}-1,6-dimethyl-3-cyclohexen-1-yl)ethyl]malonate
CID 13967081
dimethyl 2-[2-[(1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate
CID 99771717

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate?
The IUPAC name of methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate (CID 134901236) is methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate.
What is the SMILES notation for methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate?
The canonical SMILES for methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate is COC(=O)[C@@H]1[C@H]2C#C/C=C\C#C[C@H](O[Si](C)(C)C(C)(C)C)C(=C[C@H]1OC)C2.
What is the InChIKey of methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate?
The InChIKey is GFNGAODHWSKNLY-MQKLOODWSA-N. The full InChI is InChI=1S/C22H30O4Si/c1-22(2,3)27(6,7)26-18-13-11-9-8-10-12-16-14-17(18)15-19(24-4)20(16)21(23)25-5/h8-9,15-16,18-20H,14H2,1-7H3/b9-8-/t16-,18-,19+,20+/m0/s1.
What are the key properties of methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate?
methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate has a molecular weight of 386.56 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate is sourced from PubChem (CID 134901236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).