3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal

C36H54O8Si — CID 101401710

IUPAC3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal
SMILESCOCO[C@@H]1[C@H](OCc2ccccc2)[C@@H](CCOCc2ccccc2)O[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCC=O)O[C@@]21C
InChIInChI=1S/C36H54O8Si/c1-35(2,3)45(6,7)44-31-23-32-36(4,43-29(31)19-14-21-37)34(41-26-38-5)33(40-25-28-17-12-9-13-18-28)30(42-32)20-22-39-24-27-15-10-8-11-16-27/h8-13,15-18,21,29-34H,14,19-20,22-26H2,1-7H3/t29-,30+,31+,32-,33+,34+,36-/m0/s1
InChIKeyHSRQKKDGUKOWSW-LDTJUJRZSA-N
MW642.91 g/mol
LogP6.85
Rot. Bonds16

About 3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal

3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal (PubChem CID 101401710) has the molecular formula C36H54O8Si and a molecular weight of 642.91 g/mol. Its IUPAC name is 3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal.

Molecular Properties

Compound Name3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal
PubChem CID101401710
Molecular FormulaC36H54O8Si
Molecular Weight642.91 g/mol
Exact Mass642.36
IUPAC Name3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal
SMILESCOCO[C@@H]1[C@H](OCc2ccccc2)[C@@H](CCOCc2ccccc2)O[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCC=O)O[C@@]21C
InChIInChI=1S/C36H54O8Si/c1-35(2,3)45(6,7)44-31-23-32-36(4,43-29(31)19-14-21-37)34(41-26-38-5)33(40-25-28-17-12-9-13-18-28)30(42-32)20-22-39-24-27-15-10-8-11-16-27/h8-13,15-18,21,29-34H,14,19-20,22-26H2,1-7H3/t29-,30+,31+,32-,33+,34+,36-/m0/s1
InChIKeyHSRQKKDGUKOWSW-LDTJUJRZSA-N
XLogP6.85
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.91
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal 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

2-[(2R,3S,4aR,6R,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetonitrile
CID 11365241
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
CID 16720254
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde
CID 131847944
tert-butyl-[[(8R,9S,10S,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-yl]oxy]-dimethylsilane
CID 11319886
methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(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]methyl]-6-methoxy-2-(2-methoxy-2-oxoethyl)oxane-3-carboxylate
CID 10653386
(1S,3R,8S,10R,12S,14S)-6-[[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]-1,3-dimethyl-14-phenylmethoxy-12-(3-phenylmethoxypropyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-ol
CID 16720256
tert-butyl-dimethyl-[(2R,3R,5R)-2-[(E)-pent-2-enyl]-5-(phenylmethoxymethyl)oxolan-3-yl]oxysilane
CID 53350176
tert-butyl-dimethyl-[[(1S,3R,5R,6S)-1-methyl-3-(phenylmethoxymethyl)-2,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]silane
CID 11382951
tert-butyl-[(1R,2R,4S,5S)-5-ethenyl-5-methyl-2-(2-phenylmethoxyethyl)-4-prop-1-en-2-ylcyclohexyl]oxy-dimethylsilane
CID 11212530
(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 53473858
tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane
CID 10985732

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal?
The IUPAC name of 3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal (CID 101401710) is 3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal.
What is the SMILES notation for 3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal?
The canonical SMILES for 3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal is COCO[C@@H]1[C@H](OCc2ccccc2)[C@@H](CCOCc2ccccc2)O[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCC=O)O[C@@]21C.
What is the InChIKey of 3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal?
The InChIKey is HSRQKKDGUKOWSW-LDTJUJRZSA-N. The full InChI is InChI=1S/C36H54O8Si/c1-35(2,3)45(6,7)44-31-23-32-36(4,43-29(31)19-14-21-37)34(41-26-38-5)33(40-25-28-17-12-9-13-18-28)30(42-32)20-22-39-24-27-15-10-8-11-16-27/h8-13,15-18,21,29-34H,14,19-20,22-26H2,1-7H3/t29-,30+,31+,32-,33+,34+,36-/m0/s1.
What are the key properties of 3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal?
3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal has a molecular weight of 642.91 g/mol, XLogP of 6.85, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R,4aS,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-4a-methyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]propanal is sourced from PubChem (CID 101401710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).