(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide

C56H95N2O11PSi4 — CID 159146499

IUPAC(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide
SMILESC#Cc1cccc2c1O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]21.CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2c3cccc(C=O)c3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.COP(=O)(OC)C([NH+]=[N-])C(C)=O
InChIInChI=1S/C26H42O3Si2.C25H42O4Si2.C5H11N2O4P/c1-12-18-14-13-15-19-23-20(17-27-30(8,9)25(2,3)4)21(16-22(23)28-24(18)19)29-31(10,11)26(5,6)7;1-24(2,3)30(7,8)27-16-19-20(29-31(9,10)25(4,5)6)14-21-22(19)18-13-11-12-17(15-26)23(18)28-21;1-4(8)5(7-6)12(9,10-2)11-3/h1,13-15,20-23H,16-17H2,2-11H3;11-13,15,19-22H,14,16H2,1-10H3;5,7H,1-3H3/t20-,21+,22-,23+;19-,20+,21-,22+;/m00./s1
InChIKeyKITAGBGUTJVRKK-BWDHQQGESA-N
MW1115.70 g/mol
LogP13.21
Rot. Bonds16

About (1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide

(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide (PubChem CID 159146499) has the molecular formula C56H95N2O11PSi4 and a molecular weight of 1115.70 g/mol. Its IUPAC name is (1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide.

Molecular Properties

Compound Name(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide
PubChem CID159146499
Molecular FormulaC56H95N2O11PSi4
Molecular Weight1115.70 g/mol
Exact Mass1114.58
IUPAC Name(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide
SMILESC#Cc1cccc2c1O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]21.CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2c3cccc(C=O)c3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.COP(=O)(OC)C([NH+]=[N-])C(C)=O
InChIInChI=1S/C26H42O3Si2.C25H42O4Si2.C5H11N2O4P/c1-12-18-14-13-15-19-23-20(17-27-30(8,9)25(2,3)4)21(16-22(23)28-24(18)19)29-31(10,11)26(5,6)7;1-24(2,3)30(7,8)27-16-19-20(29-31(9,10)25(4,5)6)14-21-22(19)18-13-11-12-17(15-26)23(18)28-21;1-4(8)5(7-6)12(9,10-2)11-3/h1,13-15,20-23H,16-17H2,2-11H3;11-13,15,19-22H,14,16H2,1-10H3;5,7H,1-3H3/t20-,21+,22-,23+;19-,20+,21-,22+;/m00./s1
InChIKeyKITAGBGUTJVRKK-BWDHQQGESA-N
XLogP13.21
TPSA161.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.70
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide with MolForge

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Related Compounds

methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
CID 154429211
[(1S,2R,3aS,8bR)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2,3,3a,4a,8a,8b-hexahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;bis(carbon dioxide);methane
CID 161308948
(1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde
CID 162048676
[(1S,2R,3aS,8bS)-5-methoxy-2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane
CID 158416039
4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 163681933
methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 174232135
2-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]benzaldehyde
CID 11100219
5-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]pentan-2-one;(E,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-one
CID 162134690
methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate
CID 11015241
(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-ol
CID 10767871
benzyl N-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentyl]carbamate
CID 10918212
tert-butyl-(2-dimethoxyphosphoryl-2-phenylethoxy)-dimethylsilane
CID 15108856

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide?
The IUPAC name of (1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide (CID 159146499) is (1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide.
What is the SMILES notation for (1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide?
The canonical SMILES for (1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide is C#Cc1cccc2c1O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]21.CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2c3cccc(C=O)c3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.COP(=O)(OC)C([NH+]=[N-])C(C)=O.
What is the InChIKey of (1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide?
The InChIKey is KITAGBGUTJVRKK-BWDHQQGESA-N. The full InChI is InChI=1S/C26H42O3Si2.C25H42O4Si2.C5H11N2O4P/c1-12-18-14-13-15-19-23-20(17-27-30(8,9)25(2,3)4)21(16-22(23)28-24(18)19)29-31(10,11)26(5,6)7;1-24(2,3)30(7,8)27-16-19-20(29-31(9,10)25(4,5)6)14-21-22(19)18-13-11-12-17(15-26)23(18)28-21;1-4(8)5(7-6)12(9,10-2)11-3/h1,13-15,20-23H,16-17H2,2-11H3;11-13,15,19-22H,14,16H2,1-10H3;5,7H,1-3H3/t20-,21+,22-,23+;19-,20+,21-,22+;/m00./s1.
What are the key properties of (1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide?
(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide has a molecular weight of 1115.70 g/mol, XLogP of 13.21, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-carbaldehyde;[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-ethynyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane;(1-dimethoxyphosphoryl-2-oxopropyl)azaniumylideneazanide is sourced from PubChem (CID 159146499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).