methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate

C26H44O3Si — CID 71681421

IUPACmethyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)[C@@H]2C(C)=C[C@@]1(C)/C=C(/C)[C@@H]3C
InChIInChI=1S/C26H44O3Si/c1-15-13-25(8)14-16(2)20-19(21(25)23(27)28-10)17(3)22(26(20,9)18(15)4)29-30(11,12)24(5,6)7/h13-14,17-22H,1-12H3/b15-13-/t17-,18-,19-,20+,21-,22+,25+,26-/m0/s1
InChIKeyIQIADTIEUGZKGW-JMDGLCFASA-N
MW432.72 g/mol
LogP6.62
Rot. Bonds3

About methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate

methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate (PubChem CID 71681421) has the molecular formula C26H44O3Si and a molecular weight of 432.72 g/mol. Its IUPAC name is methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
PubChem CID71681421
Molecular FormulaC26H44O3Si
Molecular Weight432.72 g/mol
Exact Mass432.31
IUPAC Namemethyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)[C@@H]2C(C)=C[C@@]1(C)/C=C(/C)[C@@H]3C
InChIInChI=1S/C26H44O3Si/c1-15-13-25(8)14-16(2)20-19(21(25)23(27)28-10)17(3)22(26(20,9)18(15)4)29-30(11,12)24(5,6)7/h13-14,17-22H,1-12H3/b15-13-/t17-,18-,19-,20+,21-,22+,25+,26-/m0/s1
InChIKeyIQIADTIEUGZKGW-JMDGLCFASA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.72
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate (CID 71681421) is methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate is COC(=O)[C@@H]1[C@H]2[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)[C@@H]2C(C)=C[C@@]1(C)/C=C(/C)[C@@H]3C.
What is the InChIKey of methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
The InChIKey is IQIADTIEUGZKGW-JMDGLCFASA-N. The full InChI is InChI=1S/C26H44O3Si/c1-15-13-25(8)14-16(2)20-19(21(25)23(27)28-10)17(3)22(26(20,9)18(15)4)29-30(11,12)24(5,6)7/h13-14,17-22H,1-12H3/b15-13-/t17-,18-,19-,20+,21-,22+,25+,26-/m0/s1.
What are the key properties of methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate has a molecular weight of 432.72 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate is sourced from PubChem (CID 71681421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).