(2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal

C25H42O4Si — CID 11133853

IUPAC(2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal
SMILESC[C@H]1[C@H]([C@@H](C)C=O)O[Si](C(C)(C)C)(C(C)(C)C)O[C@H]1[C@@H](C)COCc1ccccc1
InChIInChI=1S/C25H42O4Si/c1-18(15-26)22-20(3)23(19(2)16-27-17-21-13-11-10-12-14-21)29-30(28-22,24(4,5)6)25(7,8)9/h10-15,18-20,22-23H,16-17H2,1-9H3/t18-,19-,20-,22-,23-/m0/s1
InChIKeyVXNITDQYBJHELO-CWMMHYCISA-N
MW434.69 g/mol
LogP6.14
Rot. Bonds7

About (2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal

(2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal (PubChem CID 11133853) has the molecular formula C25H42O4Si and a molecular weight of 434.69 g/mol. Its IUPAC name is (2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal.

Molecular Properties

Compound Name(2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal
PubChem CID11133853
Molecular FormulaC25H42O4Si
Molecular Weight434.69 g/mol
Exact Mass434.29
IUPAC Name(2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal
SMILESC[C@H]1[C@H]([C@@H](C)C=O)O[Si](C(C)(C)C)(C(C)(C)C)O[C@H]1[C@@H](C)COCc1ccccc1
InChIInChI=1S/C25H42O4Si/c1-18(15-26)22-20(3)23(19(2)16-27-17-21-13-11-10-12-14-21)29-30(28-22,24(4,5)6)25(7,8)9/h10-15,18-20,22-23H,16-17H2,1-9H3/t18-,19-,20-,22-,23-/m0/s1
InChIKeyVXNITDQYBJHELO-CWMMHYCISA-N
XLogP6.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal with MolForge

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Launch Full Analysis

Related Compounds

benzyl 2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]acetate
CID 12192987
(2S,3S,5R)-5-(benzyloxy)-2-hexyl-3-hydroxyhexadecanoic acid
CID 10479487
methyl 2-[(2S,3R,4S,6R)-4-hydroxy-3-methyl-6-(2-phenylmethoxyethyl)oxan-2-yl]acetate
CID 11738783
(1S,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
CID 134878258
(3S,4S)-3-Hexyl-4-[(2R)-2-(phenylmethoxy)tridecyl]-2-oxetanone
CID 10026514
(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 11717284
(2S,3S,5S)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid
CID 13817932
5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate
CID 134942485
4,6,8-Trimethoxy-3,5,7-trimethyl-8-phenyloctan-2-one
CID 16758921
methyl 3-[(2R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-phenylmethoxyethylidene)oxan-2-yl]-3-hydroxypropanoate
CID 44347070
(3S,4S)-4-((S)-2-(Benzyloxy)tridecyl)-3-hexyloxetan-2-one
CID 13817934

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal?
The IUPAC name of (2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal (CID 11133853) is (2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal.
What is the SMILES notation for (2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal?
The canonical SMILES for (2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal is C[C@H]1[C@H]([C@@H](C)C=O)O[Si](C(C)(C)C)(C(C)(C)C)O[C@H]1[C@@H](C)COCc1ccccc1.
What is the InChIKey of (2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal?
The InChIKey is VXNITDQYBJHELO-CWMMHYCISA-N. The full InChI is InChI=1S/C25H42O4Si/c1-18(15-26)22-20(3)23(19(2)16-27-17-21-13-11-10-12-14-21)29-30(28-22,24(4,5)6)25(7,8)9/h10-15,18-20,22-23H,16-17H2,1-9H3/t18-,19-,20-,22-,23-/m0/s1.
What are the key properties of (2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal?
(2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal has a molecular weight of 434.69 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal is sourced from PubChem (CID 11133853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).