[(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate

C32H48N2O8SSi2 — CID 11365925

IUPAC[(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)SC34CCC[C@@H]3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]24)cc1
InChIInChI=1S/C32H48N2O8SSi2/c1-19(2)44(20(3)4)40-25-11-10-17-32(25)28(41-45(42-44,21(5)6)22(7)8)27(29(43-32)34-18-16-26(35)33-31(34)37)39-30(36)23-12-14-24(38-9)15-13-23/h12-16,18-22,25,27-29H,10-11,17H2,1-9H3,(H,33,35,37)/t25-,27+,28-,29+,32?/m0/s1
InChIKeyQDQCTSCRZFJZIK-SRXJMCHPSA-N
MW676.98 g/mol
LogP6.26
Rot. Bonds8

About [(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate

[(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate (PubChem CID 11365925) has the molecular formula C32H48N2O8SSi2 and a molecular weight of 676.98 g/mol. Its IUPAC name is [(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate
PubChem CID11365925
Molecular FormulaC32H48N2O8SSi2
Molecular Weight676.98 g/mol
Exact Mass676.27
IUPAC Name[(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)SC34CCC[C@@H]3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]24)cc1
InChIInChI=1S/C32H48N2O8SSi2/c1-19(2)44(20(3)4)40-25-11-10-17-32(25)28(41-45(42-44,21(5)6)22(7)8)27(29(43-32)34-18-16-26(35)33-31(34)37)39-30(36)23-12-14-24(38-9)15-13-23/h12-16,18-22,25,27-29H,10-11,17H2,1-9H3,(H,33,35,37)/t25-,27+,28-,29+,32?/m0/s1
InChIKeyQDQCTSCRZFJZIK-SRXJMCHPSA-N
XLogP6.26
TPSA118.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.98
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate?
The IUPAC name of [(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate (CID 11365925) is [(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate.
What is the SMILES notation for [(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate?
The canonical SMILES for [(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)SC34CCC[C@@H]3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]24)cc1.
What is the InChIKey of [(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate?
The InChIKey is QDQCTSCRZFJZIK-SRXJMCHPSA-N. The full InChI is InChI=1S/C32H48N2O8SSi2/c1-19(2)44(20(3)4)40-25-11-10-17-32(25)28(41-45(42-44,21(5)6)22(7)8)27(29(43-32)34-18-16-26(35)33-31(34)37)39-30(36)23-12-14-24(38-9)15-13-23/h12-16,18-22,25,27-29H,10-11,17H2,1-9H3,(H,33,35,37)/t25-,27+,28-,29+,32?/m0/s1.
What are the key properties of [(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate?
[(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate has a molecular weight of 676.98 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,11S)-3-(2,4-dioxopyrimidin-1-yl)-7,7,9,9-tetra(propan-2-yl)-6,8,10-trioxa-2-thia-7,9-disilatricyclo[9.3.0.01,5]tetradecan-4-yl] 4-methoxybenzoate is sourced from PubChem (CID 11365925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).