(2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal

C16H30O5Si — CID 135776422

IUPAC(2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal
SMILESCO[C@H]1C(=O)O[C@@H]([C@H](C)C=O)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O5Si/c1-10(9-17)12-11(2)13(14(19-6)15(18)20-12)21-22(7,8)16(3,4)5/h9-14H,1-8H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyZHSKUTZVLZVWBT-PEBLQZBPSA-N
MW330.50 g/mol
LogP2.79
Rot. Bonds5

About (2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal

(2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal (PubChem CID 135776422) has the molecular formula C16H30O5Si and a molecular weight of 330.50 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal
PubChem CID135776422
Molecular FormulaC16H30O5Si
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC Name(2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal
SMILESCO[C@H]1C(=O)O[C@@H]([C@H](C)C=O)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H30O5Si/c1-10(9-17)12-11(2)13(14(19-6)15(18)20-12)21-22(7,8)16(3,4)5/h9-14H,1-8H3/t10-,11-,12+,13+,14-/m1/s1
InChIKeyZHSKUTZVLZVWBT-PEBLQZBPSA-N
XLogP2.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 52.79
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'}

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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
methyl (2S,3R)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-4-oxobutyl]oxirane-2-carboxylate
CID 25170444
methyl (2S)-2-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-(2-oxobutyl)oxan-2-yl]-2-methoxyacetate
CID 25170448
2-[(2S,3S,4S,5R)-3,5-dimethyl-6-oxo-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 42600667
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2S)-6-oxooxan-2-yl]acetaldehyde
CID 134853216
methyl (2S,3S,4R,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methoxy-4,6-dimethyl-7-oxoheptanoate
CID 10027982
(2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal
CID 11282224
(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxane-2-carbaldehyde
CID 11380639
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one
CID 58133497
(3R,4S,5R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one
CID 58340879
(3S,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(trimethylsilyloxy)oxan-2-one
CID 58554924
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 59015192

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal?
The IUPAC name of (2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal (CID 135776422) is (2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal.
What is the SMILES notation for (2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal?
The canonical SMILES for (2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal is CO[C@H]1C(=O)O[C@@H]([C@H](C)C=O)[C@@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal?
The InChIKey is ZHSKUTZVLZVWBT-PEBLQZBPSA-N. The full InChI is InChI=1S/C16H30O5Si/c1-10(9-17)12-11(2)13(14(19-6)15(18)20-12)21-22(7,8)16(3,4)5/h9-14H,1-8H3/t10-,11-,12+,13+,14-/m1/s1.
What are the key properties of (2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal?
(2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal has a molecular weight of 330.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3-methyl-6-oxooxan-2-yl]propanal is sourced from PubChem (CID 135776422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).