2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde

C22H42O3Si — CID 16726291

IUPAC2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde
SMILESCC(C)C/C=C/[C@@H](C[C@@H]1CC[C@H](C)[C@@H](CC=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O3Si/c1-17(2)10-9-11-20(25-26(7,8)22(4,5)6)16-19-13-12-18(3)21(24-19)14-15-23/h9,11,15,17-21H,10,12-14,16H2,1-8H3/b11-9+/t18-,19-,20-,21+/m0/s1
InChIKeyPKOYQUJDONOKNL-QEJORYRSSA-N
MW382.66 g/mol
LogP6.14
Rot. Bonds9

About 2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde

2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde (PubChem CID 16726291) has the molecular formula C22H42O3Si and a molecular weight of 382.66 g/mol. Its IUPAC name is 2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde
PubChem CID16726291
Molecular FormulaC22H42O3Si
Molecular Weight382.66 g/mol
Exact Mass382.29
IUPAC Name2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde
SMILESCC(C)C/C=C/[C@@H](C[C@@H]1CC[C@H](C)[C@@H](CC=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O3Si/c1-17(2)10-9-11-20(25-26(7,8)22(4,5)6)16-19-13-12-18(3)21(24-19)14-15-23/h9,11,15,17-21H,10,12-14,16H2,1-8H3/b11-9+/t18-,19-,20-,21+/m0/s1
InChIKeyPKOYQUJDONOKNL-QEJORYRSSA-N
XLogP6.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetaldehyde
CID 10623096
(E,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4,6-dimethyldec-8-enal
CID 10882441
1-[(2S,3R,6S)-6-prop-2-enyl-2-[2-tri(propan-2-yl)silyloxyethyl]oxan-3-yl]ethanone
CID 11624849
2-[(2R,3S,6S)-3-methyl-6-[(E,2S)-6-methyl-2-tri(propan-2-yl)silyloxyhept-3-enyl]oxan-2-yl]acetaldehyde
CID 16742608
(E,2S,3R,4R,5S,6S)-2,4,6,8-tetramethyl-3,5-bis(triethylsilyloxy)dec-8-enal
CID 25108384
(E,2S,3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-3-triethylsilyloxydec-8-enal
CID 72164491
(E,2S,3S,4R,5S,6S)-2,4,6,8-tetramethyl-3,5-bis(triethylsilyloxy)dec-8-enal
CID 102413098
(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde
CID 134940097
(8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxododeca-8,10-dienal
CID 134973762
2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde
CID 162397870
2-[(2R,3R,6S)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]acetic acid
CID 11416998
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetaldehyde
CID 11178233

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde (CID 16726291) is 2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde is CC(C)C/C=C/[C@@H](C[C@@H]1CC[C@H](C)[C@@H](CC=O)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde?
The InChIKey is PKOYQUJDONOKNL-QEJORYRSSA-N. The full InChI is InChI=1S/C22H42O3Si/c1-17(2)10-9-11-20(25-26(7,8)22(4,5)6)16-19-13-12-18(3)21(24-19)14-15-23/h9,11,15,17-21H,10,12-14,16H2,1-8H3/b11-9+/t18-,19-,20-,21+/m0/s1.
What are the key properties of 2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde?
2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde has a molecular weight of 382.66 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]acetaldehyde is sourced from PubChem (CID 16726291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).