2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde

C27H52O6Si — CID 11260555

IUPAC2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
SMILESCCCCC[C@H]1OC(C)(C)OC[C@H]1[C@H](C[C@@H]1C[C@H](CC=O)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O6Si/c1-11-12-13-14-23-22(19-29-26(5,6)32-23)24(33-34(9,10)25(2,3)4)18-21-17-20(15-16-28)30-27(7,8)31-21/h16,20-24H,11-15,17-19H2,1-10H3/t20-,21-,22+,23+,24-/m0/s1
InChIKeyDJBNQSFKKUDTDQ-FCUGFLGKSA-N
MW500.79 g/mol
LogP6.61
Rot. Bonds11

About 2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde

2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde (PubChem CID 11260555) has the molecular formula C27H52O6Si and a molecular weight of 500.79 g/mol. Its IUPAC name is 2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
PubChem CID11260555
Molecular FormulaC27H52O6Si
Molecular Weight500.79 g/mol
Exact Mass500.35
IUPAC Name2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
SMILESCCCCC[C@H]1OC(C)(C)OC[C@H]1[C@H](C[C@@H]1C[C@H](CC=O)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O6Si/c1-11-12-13-14-23-22(19-29-26(5,6)32-23)24(33-34(9,10)25(2,3)4)18-21-17-20(15-16-28)30-27(7,8)31-21/h16,20-24H,11-15,17-19H2,1-10H3/t20-,21-,22+,23+,24-/m0/s1
InChIKeyDJBNQSFKKUDTDQ-FCUGFLGKSA-N
XLogP6.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.79
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde with MolForge

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Related Compounds

[(4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl] acetate
CID 11624354
methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2S,3S)-3-methoxy-4-oxobutan-2-yl]-5-methyloxan-2-yl]acetate
CID 11362502
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
(2S)-2-[(4S,5S,6S)-6-[[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]methyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanal
CID 21638349
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-(methoxymethoxy)-4-methylheptanal
CID 25052809
methyl (2R,3S,4S,5S)-7-acetyloxy-5-(methoxymethoxy)-2,4-dimethyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 42600665
methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 56590398
(3S,4S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4,6-dimethylheptanal
CID 101579951
1-[(2R,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]propan-2-one
CID 102522910
(4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)heptanal
CID 134863365
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,6-dimethoxyoxan-4-yl)-2-methylbutanal
CID 134875261

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde (CID 11260555) is 2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde is CCCCC[C@H]1OC(C)(C)OC[C@H]1[C@H](C[C@@H]1C[C@H](CC=O)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?
The InChIKey is DJBNQSFKKUDTDQ-FCUGFLGKSA-N. The full InChI is InChI=1S/C27H52O6Si/c1-11-12-13-14-23-22(19-29-26(5,6)32-23)24(33-34(9,10)25(2,3)4)18-21-17-20(15-16-28)30-27(7,8)31-21/h16,20-24H,11-15,17-19H2,1-10H3/t20-,21-,22+,23+,24-/m0/s1.
What are the key properties of 2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?
2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde has a molecular weight of 500.79 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-6-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-2,2-dimethyl-4-pentyl-1,3-dioxan-5-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde is sourced from PubChem (CID 11260555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).