2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde

C33H58O7Si2 — CID 11082680

IUPAC2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
SMILESCOc1ccc(CO[C@@H]2[C@@H](C)[C@@H]3O[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]2CC=O)cc1
InChIInChI=1S/C33H58O7Si2/c1-23-30(36-22-24-13-15-25(35-8)16-14-24)27(17-19-34)38-29-21-28(40-42(11,12)33(5,6)7)26(39-31(23)29)18-20-37-41(9,10)32(2,3)4/h13-16,19,23,26-31H,17-18,20-22H2,1-12H3/t23-,26-,27+,28-,29+,30-,31+/m1/s1
InChIKeyRTVHAVODOXYCNI-KYDXDIOBSA-N
MW622.99 g/mol
LogP7.53
Rot. Bonds12

About 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde

2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde (PubChem CID 11082680) has the molecular formula C33H58O7Si2 and a molecular weight of 622.99 g/mol. Its IUPAC name is 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
PubChem CID11082680
Molecular FormulaC33H58O7Si2
Molecular Weight622.99 g/mol
Exact Mass622.37
IUPAC Name2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
SMILESCOc1ccc(CO[C@@H]2[C@@H](C)[C@@H]3O[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]2CC=O)cc1
InChIInChI=1S/C33H58O7Si2/c1-23-30(36-22-24-13-15-25(35-8)16-14-24)27(17-19-34)38-29-21-28(40-42(11,12)33(5,6)7)26(39-31(23)29)18-20-37-41(9,10)32(2,3)4/h13-16,19,23,26-31H,17-18,20-22H2,1-12H3/t23-,26-,27+,28-,29+,30-,31+/m1/s1
InChIKeyRTVHAVODOXYCNI-KYDXDIOBSA-N
XLogP7.53
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.99
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde with MolForge

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Related Compounds

(2S,3R,4S)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-3-triethylsilyloxypentanal
CID 11176467
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897
methyl (E,2R,3S,4S,5R,6S,7R,10S,11S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10-tetramethyl-5-triethylsilyloxydodec-8-enoate
CID 11787712
(2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal
CID 134990657
(2R,3S,4S)-5-((4-methoxyphenyl)methoxy)-2,4-dimethyl-3-(tert-butyldimethylsilyloxy)-pentanal
CID 10385147
2,4-dideoxy-5-O-[(1,1-dimethylethyl)dimethylsilyl]-3-O-[(4-methoxyphenyl)methyl]-2,4-dimethyl-L-lyxose
CID 11111704
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentanal
CID 11360148
2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-[(4-methoxyphenyl)methoxymethyl]oxolan-2-yl]acetaldehyde
CID 59916225
[(1S,2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-5-oxopentan-3-yl] 2,2,2-trifluoroacetate
CID 57640982
[(1S,2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-5-oxopentan-3-yl] 2,2,2-trifluoroacetate
CID 89190705
[(1S,2S,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2S,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]-5-oxopentan-3-yl] 2,2,2-trifluoroacetate
CID 147989192
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]pentanal
CID 11382613

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde (CID 11082680) is 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde is COc1ccc(CO[C@@H]2[C@@H](C)[C@@H]3O[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]3O[C@H]2CC=O)cc1.
What is the InChIKey of 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde?
The InChIKey is RTVHAVODOXYCNI-KYDXDIOBSA-N. The full InChI is InChI=1S/C33H58O7Si2/c1-23-30(36-22-24-13-15-25(35-8)16-14-24)27(17-19-34)38-29-21-28(40-42(11,12)33(5,6)7)26(39-31(23)29)18-20-37-41(9,10)32(2,3)4/h13-16,19,23,26-31H,17-18,20-22H2,1-12H3/t23-,26-,27+,28-,29+,30-,31+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde?
2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde has a molecular weight of 622.99 g/mol, XLogP of 7.53, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde is sourced from PubChem (CID 11082680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).