2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde

C31H44O6Si — CID 71537128

IUPAC2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C[C@H]2O[C@H]1CC=O
InChIInChI=1S/C31H44O6Si/c1-31(2,3)38(4,5)37-29-19-28-27(35-25(29)16-17-32)18-26(34-21-24-14-10-7-11-15-24)30(36-28)22-33-20-23-12-8-6-9-13-23/h6-15,17,25-30H,16,18-22H2,1-5H3/t25-,26-,27+,28-,29+,30+/m0/s1
InChIKeyMRQUTSBIJJPNQL-KYXGADQASA-N
MW540.77 g/mol
LogP6.08
Rot. Bonds11

About 2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde

2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde (PubChem CID 71537128) has the molecular formula C31H44O6Si and a molecular weight of 540.77 g/mol. Its IUPAC name is 2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde
PubChem CID71537128
Molecular FormulaC31H44O6Si
Molecular Weight540.77 g/mol
Exact Mass540.29
IUPAC Name2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C[C@H]2O[C@H]1CC=O
InChIInChI=1S/C31H44O6Si/c1-31(2,3)38(4,5)37-29-19-28-27(35-25(29)16-17-32)18-26(34-21-24-14-10-7-11-15-24)30(36-28)22-33-20-23-12-8-6-9-13-23/h6-15,17,25-30H,16,18-22H2,1-5H3/t25-,26-,27+,28-,29+,30+/m0/s1
InChIKeyMRQUTSBIJJPNQL-KYXGADQASA-N
XLogP6.08
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.77
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
(2,3,4,6-Tetra-O-benzyl-alpha-D-glucopyranosyl)acetaldehyde
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2-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 14235793
(2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-bis(phenylmethoxy)butanal
CID 10341757
(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-bis(phenylmethoxy)butanal
CID 10364489
(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
(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
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[dimethyl(phenyl)silyl]-4-phenylmethoxyocta-6,7-dienal
CID 11145458
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde?
The IUPAC name of 2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde (CID 71537128) is 2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C[C@H]2O[C@H]1CC=O.
What is the InChIKey of 2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde?
The InChIKey is MRQUTSBIJJPNQL-KYXGADQASA-N. The full InChI is InChI=1S/C31H44O6Si/c1-31(2,3)38(4,5)37-29-19-28-27(35-25(29)16-17-32)18-26(34-21-24-14-10-7-11-15-24)30(36-28)22-33-20-23-12-8-6-9-13-23/h6-15,17,25-30H,16,18-22H2,1-5H3/t25-,26-,27+,28-,29+,30+/m0/s1.
What are the key properties of 2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde?
2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde has a molecular weight of 540.77 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde is sourced from PubChem (CID 71537128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).