2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde

C38H60O7Si2 — CID 11693247

IUPAC2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](O[Si](CC)(CC)CC)[C@@]2(C)O[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]2O[C@@H]1CC=O
InChIInChI=1S/C38H60O7Si2/c1-8-46(9-2,10-3)44-36-32(24-25-39)42-35-26-33(41-28-31-22-18-15-19-23-31)34(29-40-27-30-20-16-14-17-21-30)43-38(35,7)37(36)45-47(11-4,12-5)13-6/h14-23,25,32-37H,8-13,24,26-29H2,1-7H3/t32-,33-,34+,35+,36-,37-,38+/m1/s1
InChIKeyYSGTYIKGLSIAQA-MDSHBQSDSA-N
MW685.06 g/mol
LogP8.47
Rot. Bonds19

About 2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde

2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde (PubChem CID 11693247) has the molecular formula C38H60O7Si2 and a molecular weight of 685.06 g/mol. Its IUPAC name is 2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde
PubChem CID11693247
Molecular FormulaC38H60O7Si2
Molecular Weight685.06 g/mol
Exact Mass684.39
IUPAC Name2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde
SMILESCC[Si](CC)(CC)O[C@H]1[C@@H](O[Si](CC)(CC)CC)[C@@]2(C)O[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]2O[C@@H]1CC=O
InChIInChI=1S/C38H60O7Si2/c1-8-46(9-2,10-3)44-36-32(24-25-39)42-35-26-33(41-28-31-22-18-15-19-23-31)34(29-40-27-30-20-16-14-17-21-30)43-38(35,7)37(36)45-47(11-4,12-5)13-6/h14-23,25,32-37H,8-13,24,26-29H2,1-7H3/t32-,33-,34+,35+,36-,37-,38+/m1/s1
InChIKeyYSGTYIKGLSIAQA-MDSHBQSDSA-N
XLogP8.47
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.06
LogP ≤ 58.47
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-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde with MolForge

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Related Compounds

(2,3,4,6-Tetra-O-benzyl-alpha-D-glucopyranosyl)acetaldehyde
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(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanal
CID 10674193
2-[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 10721932
(2R,4aR,6R,8S,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 10876215
(2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal
CID 11080584
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
(2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal
CID 11133853
1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one
CID 11318128
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CID 11340979
1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione
CID 11366586
2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate
CID 11434437

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde?
The IUPAC name of 2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde (CID 11693247) is 2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde is CC[Si](CC)(CC)O[C@H]1[C@@H](O[Si](CC)(CC)CC)[C@@]2(C)O[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]2O[C@@H]1CC=O.
What is the InChIKey of 2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde?
The InChIKey is YSGTYIKGLSIAQA-MDSHBQSDSA-N. The full InChI is InChI=1S/C38H60O7Si2/c1-8-46(9-2,10-3)44-36-32(24-25-39)42-35-26-33(41-28-31-22-18-15-19-23-31)34(29-40-27-30-20-16-14-17-21-30)43-38(35,7)37(36)45-47(11-4,12-5)13-6/h14-23,25,32-37H,8-13,24,26-29H2,1-7H3/t32-,33-,34+,35+,36-,37-,38+/m1/s1.
What are the key properties of 2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde?
2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde has a molecular weight of 685.06 g/mol, XLogP of 8.47, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde is sourced from PubChem (CID 11693247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).