(2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal

C28H58O5Si2 — CID 134953250

IUPAC(2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C=O)[C@H](C)[C@H]1O[C@H](OC)CC[C@@H]1C
InChIInChI=1S/C28H58O5Si2/c1-12-34(13-2,14-3)32-27(22(8)20-29)24(10)28(33-35(15-4,16-5)17-6)23(9)26-21(7)18-19-25(30-11)31-26/h20-28H,12-19H2,1-11H3/t21-,22-,23+,24-,25-,26-,27-,28+/m0/s1
InChIKeyHUTBTFCMSKVJBD-MRPYZOCESA-N
MW530.94 g/mol
LogP7.66
Rot. Bonds17

About (2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal

(2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal (PubChem CID 134953250) has the molecular formula C28H58O5Si2 and a molecular weight of 530.94 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal
PubChem CID134953250
Molecular FormulaC28H58O5Si2
Molecular Weight530.94 g/mol
Exact Mass530.38
IUPAC Name(2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C=O)[C@H](C)[C@H]1O[C@H](OC)CC[C@@H]1C
InChIInChI=1S/C28H58O5Si2/c1-12-34(13-2,14-3)32-27(22(8)20-29)24(10)28(33-35(15-4,16-5)17-6)23(9)26-21(7)18-19-25(30-11)31-26/h20-28H,12-19H2,1-11H3/t21-,22-,23+,24-,25-,26-,27-,28+/m0/s1
InChIKeyHUTBTFCMSKVJBD-MRPYZOCESA-N
XLogP7.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.94
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal with MolForge

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Related Compounds

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 10950338
[(4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxoethyl)oxan-2-yl] acetate
CID 11624354
(3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid
CID 11248466
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
(2R,3S,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-(oxan-2-yloxy)hexanal
CID 14061503
(2R,3S,5S,6R,7S)-3,7,9,9-tetramethoxy-5-(methoxymethoxy)-2,6-dimethylnonanal
CID 16732978
(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
2-[(2R,4R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]acetaldehyde
CID 44208039

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal?
The IUPAC name of (2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal (CID 134953250) is (2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal.
What is the SMILES notation for (2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal?
The canonical SMILES for (2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal is CC[Si](CC)(CC)O[C@@H]([C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C=O)[C@H](C)[C@H]1O[C@H](OC)CC[C@@H]1C.
What is the InChIKey of (2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal?
The InChIKey is HUTBTFCMSKVJBD-MRPYZOCESA-N. The full InChI is InChI=1S/C28H58O5Si2/c1-12-34(13-2,14-3)32-27(22(8)20-29)24(10)28(33-35(15-4,16-5)17-6)23(9)26-21(7)18-19-25(30-11)31-26/h20-28H,12-19H2,1-11H3/t21-,22-,23+,24-,25-,26-,27-,28+/m0/s1.
What are the key properties of (2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal?
(2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal has a molecular weight of 530.94 g/mol, XLogP of 7.66, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal is sourced from PubChem (CID 134953250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).