tert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate

C32H50O7Si — CID 46854812

IUPACtert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate
SMILESCOC1(OC)C2=CC3=CC[C@]4(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@]34CC[C@]2(C=CC1OC(=O)OC(C)(C)C)O4
InChIInChI=1S/C32H50O7Si/c1-27(2,3)37-26(33)36-25-15-17-30-18-19-31(39-30)21(20-23(30)32(25,34-8)35-9)14-16-29(7)22(31)12-13-24(29)38-40(10,11)28(4,5)6/h14-15,17,20,22,24-25H,12-13,16,18-19H2,1-11H3/t22-,24+,25?,29+,30+,31-/m1/s1
InChIKeyUAODLHYROWMVML-YBJGVIMWSA-N
MW574.83 g/mol
LogP7.23
Rot. Bonds5

About tert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate

tert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate (PubChem CID 46854812) has the molecular formula C32H50O7Si and a molecular weight of 574.83 g/mol. Its IUPAC name is tert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate
PubChem CID46854812
Molecular FormulaC32H50O7Si
Molecular Weight574.83 g/mol
Exact Mass574.33
IUPAC Nametert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate
SMILESCOC1(OC)C2=CC3=CC[C@]4(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@]34CC[C@]2(C=CC1OC(=O)OC(C)(C)C)O4
InChIInChI=1S/C32H50O7Si/c1-27(2,3)37-26(33)36-25-15-17-30-18-19-31(39-30)21(20-23(30)32(25,34-8)35-9)14-16-29(7)22(31)12-13-24(29)38-40(10,11)28(4,5)6/h14-15,17,20,22,24-25H,12-13,16,18-19H2,1-11H3/t22-,24+,25?,29+,30+,31-/m1/s1
InChIKeyUAODLHYROWMVML-YBJGVIMWSA-N
XLogP7.23
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.83
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate?
The IUPAC name of tert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate (CID 46854812) is tert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate.
What is the SMILES notation for tert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate?
The canonical SMILES for tert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate is COC1(OC)C2=CC3=CC[C@]4(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@@]34CC[C@]2(C=CC1OC(=O)OC(C)(C)C)O4.
What is the InChIKey of tert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate?
The InChIKey is UAODLHYROWMVML-YBJGVIMWSA-N. The full InChI is InChI=1S/C32H50O7Si/c1-27(2,3)37-26(33)36-25-15-17-30-18-19-31(39-30)21(20-23(30)32(25,34-8)35-9)14-16-29(7)22(31)12-13-24(29)38-40(10,11)28(4,5)6/h14-15,17,20,22,24-25H,12-13,16,18-19H2,1-11H3/t22-,24+,25?,29+,30+,31-/m1/s1.
What are the key properties of tert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate?
tert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate has a molecular weight of 574.83 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1S,2R,5S,6S,16R)-5-[tert-butyl(dimethyl)silyl]oxy-12,12-dimethoxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-13-yl] carbonate is sourced from PubChem (CID 46854812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).