methyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate

C30H56O5Si2 — CID 71697898

IUPACmethyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate
SMILESCOC(=O)[C@@]12[C@H](C)CC[C@]3(CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]31)[C@@H](C)CC(=O)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H56O5Si2/c1-20-14-16-29-17-15-23(34-36(10,11)27(3,4)5)25(29)30(20,26(32)33-9)24(19-22(31)18-21(29)2)35-37(12,13)28(6,7)8/h20-21,23-25H,14-19H2,1-13H3/t20-,21+,23+,24-,25-,29+,30-/m1/s1
InChIKeyRGTXOIUAHHRJRD-XYUJEBTASA-N
MW552.95 g/mol
LogP7.75
Rot. Bonds5

About methyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate

methyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate (PubChem CID 71697898) has the molecular formula C30H56O5Si2 and a molecular weight of 552.95 g/mol. Its IUPAC name is methyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate
PubChem CID71697898
Molecular FormulaC30H56O5Si2
Molecular Weight552.95 g/mol
Exact Mass552.37
IUPAC Namemethyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate
SMILESCOC(=O)[C@@]12[C@H](C)CC[C@]3(CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]31)[C@@H](C)CC(=O)C[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H56O5Si2/c1-20-14-16-29-17-15-23(34-36(10,11)27(3,4)5)25(29)30(20,26(32)33-9)24(19-22(31)18-21(29)2)35-37(12,13)28(6,7)8/h20-21,23-25H,14-19H2,1-13H3/t20-,21+,23+,24-,25-,29+,30-/m1/s1
InChIKeyRGTXOIUAHHRJRD-XYUJEBTASA-N
XLogP7.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.95
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate?
The IUPAC name of methyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate (CID 71697898) is methyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate.
What is the SMILES notation for methyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate?
The canonical SMILES for methyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate is COC(=O)[C@@]12[C@H](C)CC[C@]3(CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]31)[C@@H](C)CC(=O)C[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate?
The InChIKey is RGTXOIUAHHRJRD-XYUJEBTASA-N. The full InChI is InChI=1S/C30H56O5Si2/c1-20-14-16-29-17-15-23(34-36(10,11)27(3,4)5)25(29)30(20,26(32)33-9)24(19-22(31)18-21(29)2)35-37(12,13)28(6,7)8/h20-21,23-25H,14-19H2,1-13H3/t20-,21+,23+,24-,25-,29+,30-/m1/s1.
What are the key properties of methyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate?
methyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate has a molecular weight of 552.95 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6R,7S,8R,9S,14R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,14-dimethyl-4-oxotricyclo[5.4.3.01,8]tetradecane-7-carboxylate is sourced from PubChem (CID 71697898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).