[1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C47H58N2O8SSi — CID 175677801

IUPAC[1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESC#C[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2ccc(OS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)nc2=O)[C@@H]2OC3(CCCC3)O[C@@H]21
InChIInChI=1S/C47H58N2O8SSi/c1-11-46(30-53-59(45(8,9)10,35-20-14-12-15-21-35)36-22-16-13-17-23-36)42-40(54-47(55-42)25-18-19-26-47)43(56-46)49-27-24-39(48-44(49)50)57-58(51,52)41-37(32(4)5)28-34(31(2)3)29-38(41)33(6)7/h1,12-17,20-24,27-29,31-33,40,42-43H,18-19,25-26,30H2,2-10H3/t40-,42+,43-,46-/m1/s1
InChIKeyBAEWKWUUMGIIFQ-FMUBUPSQSA-N
MW839.14 g/mol
LogP7.91
Rot. Bonds12

About [1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 175677801) has the molecular formula C47H58N2O8SSi and a molecular weight of 839.14 g/mol. Its IUPAC name is [1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID175677801
Molecular FormulaC47H58N2O8SSi
Molecular Weight839.14 g/mol
Exact Mass838.37
IUPAC Name[1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESC#C[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2ccc(OS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)nc2=O)[C@@H]2OC3(CCCC3)O[C@@H]21
InChIInChI=1S/C47H58N2O8SSi/c1-11-46(30-53-59(45(8,9)10,35-20-14-12-15-21-35)36-22-16-13-17-23-36)42-40(54-47(55-42)25-18-19-26-47)43(56-46)49-27-24-39(48-44(49)50)57-58(51,52)41-37(32(4)5)28-34(31(2)3)29-38(41)33(6)7/h1,12-17,20-24,27-29,31-33,40,42-43H,18-19,25-26,30H2,2-10H3/t40-,42+,43-,46-/m1/s1
InChIKeyBAEWKWUUMGIIFQ-FMUBUPSQSA-N
XLogP7.91
TPSA115.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.14
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate with MolForge

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Related Compounds

[1-[(2R,3S,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 174147169
N-[1-[(2R,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 134929680
[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
CID 101063801
1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
CID 68905731
1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexane-1-carbaldehyde
CID 58018780
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohexan-1-one
CID 11014406
[2-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 171454754
1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-(naphthalen-2-ylmethoxy)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
CID 68907126
1-[(1S,2S,7S,9S,12R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]propan-2-one
CID 157271692
tert-butyl-[(3-ethynyloxetan-3-yl)methoxy]-diphenylsilane
CID 141485645
4-amino-1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3-fluorooxolan-2-yl]pyrimidin-2-one
CID 175677925
tert-butyl-[4-(1,4-dioxaspiro[4.5]decan-3-yl)butoxy]-diphenylsilane
CID 102251326

Frequently Asked Questions

What is the IUPAC name of [1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 175677801) is [1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is C#C[C@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](n2ccc(OS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)nc2=O)[C@@H]2OC3(CCCC3)O[C@@H]21.
What is the InChIKey of [1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is BAEWKWUUMGIIFQ-FMUBUPSQSA-N. The full InChI is InChI=1S/C47H58N2O8SSi/c1-11-46(30-53-59(45(8,9)10,35-20-14-12-15-21-35)36-22-16-13-17-23-36)42-40(54-47(55-42)25-18-19-26-47)43(56-46)49-27-24-39(48-44(49)50)57-58(51,52)41-37(32(4)5)28-34(31(2)3)29-38(41)33(6)7/h1,12-17,20-24,27-29,31-33,40,42-43H,18-19,25-26,30H2,2-10H3/t40-,42+,43-,46-/m1/s1.
What are the key properties of [1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 839.14 g/mol, XLogP of 7.91, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aS,4R,6R,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-2-oxopyrimidin-4-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 175677801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).