(3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde

C35H54O7Si — CID 89338417

IUPAC(3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde
SMILESCCCCO[C@H]1[C@H](OCCCC)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(O)(C=O)[C@@H]1OCCCC
InChIInChI=1S/C35H54O7Si/c1-7-10-23-38-31-30(42-35(37,27-36)33(40-25-12-9-3)32(31)39-24-11-8-2)26-41-43(34(4,5)6,28-19-15-13-16-20-28)29-21-17-14-18-22-29/h13-22,27,30-33,37H,7-12,23-26H2,1-6H3/t30-,31-,32+,33-,35?/m1/s1
InChIKeyCACQTZBLAQSEIS-NCSHYKNISA-N
MW614.90 g/mol
LogP5.41
Rot. Bonds18

About (3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde

(3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde (PubChem CID 89338417) has the molecular formula C35H54O7Si and a molecular weight of 614.90 g/mol. Its IUPAC name is (3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde.

Molecular Properties

Compound Name(3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde
PubChem CID89338417
Molecular FormulaC35H54O7Si
Molecular Weight614.90 g/mol
Exact Mass614.36
IUPAC Name(3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde
SMILESCCCCO[C@H]1[C@H](OCCCC)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(O)(C=O)[C@@H]1OCCCC
InChIInChI=1S/C35H54O7Si/c1-7-10-23-38-31-30(42-35(37,27-36)33(40-25-12-9-3)32(31)39-24-11-8-2)26-41-43(34(4,5)6,28-19-15-13-16-20-28)29-21-17-14-18-22-29/h13-22,27,30-33,37H,7-12,23-26H2,1-6H3/t30-,31-,32+,33-,35?/m1/s1
InChIKeyCACQTZBLAQSEIS-NCSHYKNISA-N
XLogP5.41
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.90
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate
CID 70658574
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol
CID 89431381
tert-butyl-[(4-octoxycyclohexyl)methoxy]-diphenylsilane
CID 163204350
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
(3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-phenylmethoxyoxolan-3-ol
CID 102489458
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
(1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde
CID 102593766
tert-butyl-[[(2S)-2-methyloxiran-2-yl]methoxy]-diphenylsilane
CID 11290341
1-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxythiolan-1-ium-1-yl]ethanone
CID 172826315
(4S,5S)-4-[(Z)-but-1-enyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-dioxolan-2-one
CID 11811682
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-[4-(trifluoromethyl)phenyl]oxolan-2-ol
CID 123838432

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde?
The IUPAC name of (3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde (CID 89338417) is (3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde.
What is the SMILES notation for (3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde?
The canonical SMILES for (3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde is CCCCO[C@H]1[C@H](OCCCC)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(O)(C=O)[C@@H]1OCCCC.
What is the InChIKey of (3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde?
The InChIKey is CACQTZBLAQSEIS-NCSHYKNISA-N. The full InChI is InChI=1S/C35H54O7Si/c1-7-10-23-38-31-30(42-35(37,27-36)33(40-25-12-9-3)32(31)39-24-11-8-2)26-41-43(34(4,5)6,28-19-15-13-16-20-28)29-21-17-14-18-22-29/h13-22,27,30-33,37H,7-12,23-26H2,1-6H3/t30-,31-,32+,33-,35?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde?
(3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde has a molecular weight of 614.90 g/mol, XLogP of 5.41, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde is sourced from PubChem (CID 89338417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).