(2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal

C28H60O5Si3 — CID 102005096

IUPAC(2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal
SMILESCC[C@H](C=O)[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H60O5Si3/c1-17-21(19-29)25-23(33-36(15,16)28(8,9)10)18-22(32-35(13,14)27(5,6)7)24(31-25)20-30-34(11,12)26(2,3)4/h19,21-25H,17-18,20H2,1-16H3/t21-,22+,23+,24-,25+/m1/s1
InChIKeyHRYLMXKJQYZYEZ-MQZWXTIWSA-N
MW561.04 g/mol
LogP8.17
Rot. Bonds10

About (2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal

(2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal (PubChem CID 102005096) has the molecular formula C28H60O5Si3 and a molecular weight of 561.04 g/mol. Its IUPAC name is (2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal.

Molecular Properties

Compound Name(2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal
PubChem CID102005096
Molecular FormulaC28H60O5Si3
Molecular Weight561.04 g/mol
Exact Mass560.37
IUPAC Name(2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal
SMILESCC[C@H](C=O)[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H60O5Si3/c1-17-21(19-29)25-23(33-36(15,16)28(8,9)10)18-22(32-35(13,14)27(5,6)7)24(31-25)20-30-34(11,12)26(2,3)4/h19,21-25H,17-18,20H2,1-16H3/t21-,22+,23+,24-,25+/m1/s1
InChIKeyHRYLMXKJQYZYEZ-MQZWXTIWSA-N
XLogP8.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.04
LogP ≤ 58.17
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

(2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethoxy-2,8-dimethyl-9-tri(propan-2-yl)silyloxynonanal
CID 21638271
1-[(2S,3S,4R,5S)-3,4-bis(trimethylsilyloxy)-5-[[(2S,3S)-3-[(2R,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]propan-2-one
CID 10940275
(2R)-2-[(2R,3S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5-methyloxan-2-yl]propanal
CID 11099136
(2R,3R,6S)-6-butan-2-yl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 23253064
(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
(3R,4R)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4-methylheptanal
CID 54577485
(3R,4R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyl-3-triethylsilyloxyheptanal
CID 54577935
(2S)-2-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal
CID 101368660
[(2S,4S,5S,6R,7R,8R)-4,6,8-trimethyl-9-oxo-2,5,7-tris(triethylsilyloxy)nonyl] 2,2-dimethylpropanoate
CID 135017575
(3R,4R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4,6-dimethyl-3-triethylsilyloxyheptanal
CID 135027413
(2R,4S,5R,6S,8R)-4,6-dimethoxy-2,8-dimethyl-5-triethylsilyloxy-9-tri(propan-2-yl)silyloxynonanal
CID 135049191
(2R)-2-[(5aR,7S,8S,9aR)-8-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,5a,7,8,9,9a-hexahydro-4H-pyrano[3,2-d][1,3]dioxepin-7-yl]propanal
CID 135079130

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal?
The IUPAC name of (2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal (CID 102005096) is (2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal.
What is the SMILES notation for (2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal?
The canonical SMILES for (2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal is CC[C@H](C=O)[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal?
The InChIKey is HRYLMXKJQYZYEZ-MQZWXTIWSA-N. The full InChI is InChI=1S/C28H60O5Si3/c1-17-21(19-29)25-23(33-36(15,16)28(8,9)10)18-22(32-35(13,14)27(5,6)7)24(31-25)20-30-34(11,12)26(2,3)4/h19,21-25H,17-18,20H2,1-16H3/t21-,22+,23+,24-,25+/m1/s1.
What are the key properties of (2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal?
(2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal has a molecular weight of 561.04 g/mol, XLogP of 8.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3S,5S,6R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]butanal is sourced from PubChem (CID 102005096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).