2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde

C36H68O8Si3 — CID 162416825

IUPAC2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde
SMILESCC(=O)C[C@H]1CC(C)=C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@H](CC=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O2)O1
InChIInChI=1S/C36H68O8Si3/c1-24-20-26(21-25(2)38)40-36(22-24)23-28(42-45(12,13)33(3,4)5)29-31(41-36)32(44-47(16,17)35(9,10)11)30(27(39-29)18-19-37)43-46(14,15)34(6,7)8/h19,22,26-32H,18,20-21,23H2,1-17H3/t26-,27-,28-,29-,30+,31-,32-,36-/m1/s1
InChIKeyDTAFPUUTTNDUDU-HFUVPYBVSA-N
MW713.19 g/mol
LogP8.71
Rot. Bonds10

About 2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde

2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde (PubChem CID 162416825) has the molecular formula C36H68O8Si3 and a molecular weight of 713.19 g/mol. Its IUPAC name is 2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde
PubChem CID162416825
Molecular FormulaC36H68O8Si3
Molecular Weight713.19 g/mol
Exact Mass712.42
IUPAC Name2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde
SMILESCC(=O)C[C@H]1CC(C)=C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@H](CC=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O2)O1
InChIInChI=1S/C36H68O8Si3/c1-24-20-26(21-25(2)38)40-36(22-24)23-28(42-45(12,13)33(3,4)5)29-31(41-36)32(44-47(16,17)35(9,10)11)30(27(39-29)18-19-37)43-46(14,15)34(6,7)8/h19,22,26-32H,18,20-21,23H2,1-17H3/t26-,27-,28-,29-,30+,31-,32-,36-/m1/s1
InChIKeyDTAFPUUTTNDUDU-HFUVPYBVSA-N
XLogP8.71
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.19
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one
CID 10487684
2-[(2S,3R,4aR,6S,7R,8aR)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 15605711
3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal
CID 139608774
(1S,3S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)spiro[1,2,3,4,8,8a-hexahydronaphthalene-7,2'-1,3-dioxolane]-4a-carbaldehyde
CID 71613368
methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11474353
[(2R,3S,5R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-cyano-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 11744036
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
(1'R,5'S,6'S)-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-4,3'-7-oxabicyclo[4.1.0]heptane]-2,2'-dione
CID 11278465
1-[(2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3,6,6-trimethyloxan-2-yl]ethanone
CID 10924589
2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde
CID 11082324
2-[(2S,3R,4R,4aS,6R,7S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 101048533
3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal
CID 59075699

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde?
The IUPAC name of 2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde (CID 162416825) is 2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde is CC(=O)C[C@H]1CC(C)=C[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@H](CC=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O2)O1.
What is the InChIKey of 2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde?
The InChIKey is DTAFPUUTTNDUDU-HFUVPYBVSA-N. The full InChI is InChI=1S/C36H68O8Si3/c1-24-20-26(21-25(2)38)40-36(22-24)23-28(42-45(12,13)33(3,4)5)29-31(41-36)32(44-47(16,17)35(9,10)11)30(27(39-29)18-19-37)43-46(14,15)34(6,7)8/h19,22,26-32H,18,20-21,23H2,1-17H3/t26-,27-,28-,29-,30+,31-,32-,36-/m1/s1.
What are the key properties of 2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde?
2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde has a molecular weight of 713.19 g/mol, XLogP of 8.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,2'R,3'S,4'S,4'aR,6S,8'R,8'aS)-3',4',8'-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2-(2-oxopropyl)spiro[2,3-dihydropyran-6,6'-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran]-2'-yl]acetaldehyde is sourced from PubChem (CID 162416825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).