(2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde

C29H56O4Si — CID 10791427

IUPAC(2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde
SMILESCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H]2CCC[C@@H](C=O)O2)O1
InChIInChI=1S/C29H56O4Si/c1-7-8-9-10-11-12-13-14-15-16-19-28(33-34(5,6)29(2,3)4)27-22-21-26(32-27)25-20-17-18-24(23-30)31-25/h23-28H,7-22H2,1-6H3/t24-,25+,26+,27+,28+/m0/s1
InChIKeyHFYZQBILHCFYKW-DJOAIXOZSA-N
MW496.85 g/mol
LogP8.37
Rot. Bonds16

About (2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde

(2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde (PubChem CID 10791427) has the molecular formula C29H56O4Si and a molecular weight of 496.85 g/mol. Its IUPAC name is (2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde
PubChem CID10791427
Molecular FormulaC29H56O4Si
Molecular Weight496.85 g/mol
Exact Mass496.39
IUPAC Name(2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde
SMILESCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H]2CCC[C@@H](C=O)O2)O1
InChIInChI=1S/C29H56O4Si/c1-7-8-9-10-11-12-13-14-15-16-19-28(33-34(5,6)29(2,3)4)27-22-21-26(32-27)25-20-17-18-24(23-30)31-25/h23-28H,7-22H2,1-6H3/t24-,25+,26+,27+,28+/m0/s1
InChIKeyHFYZQBILHCFYKW-DJOAIXOZSA-N
XLogP8.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.85
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolane-2-carbaldehyde
CID 10024691
(2R,5R)-5-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 11496721
(2R,5R)-5-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 11834009
5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolane-2-carbaldehyde
CID 134864301
(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,3R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]butyl]oxolane-2-carbaldehyde
CID 162419872
(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]oxolane-2-carbaldehyde
CID 10087930
(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]oxolane-2-carbaldehyde
CID 10359177
(2R,4aR,6R,9aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepine-2-carbaldehyde
CID 10404263
(2R,5R)-5-[(2R,5R)-5-[(1R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 11192546
(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 11316994
(7R)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]heptanal
CID 11456364
(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolane-2-carbaldehyde
CID 11581785

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde?
The IUPAC name of (2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde (CID 10791427) is (2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde.
What is the SMILES notation for (2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde?
The canonical SMILES for (2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde is CCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]([C@H]2CCC[C@@H](C=O)O2)O1.
What is the InChIKey of (2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde?
The InChIKey is HFYZQBILHCFYKW-DJOAIXOZSA-N. The full InChI is InChI=1S/C29H56O4Si/c1-7-8-9-10-11-12-13-14-15-16-19-28(33-34(5,6)29(2,3)4)27-22-21-26(32-27)25-20-17-18-24(23-30)31-25/h23-28H,7-22H2,1-6H3/t24-,25+,26+,27+,28+/m0/s1.
What are the key properties of (2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde?
(2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde has a molecular weight of 496.85 g/mol, XLogP of 8.37, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde is sourced from PubChem (CID 10791427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).