(2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde

C31H41NO5Si — CID 157168975

IUPAC(2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde
SMILESC[C@@H]1C(CCc2ccccc2)[C@H](C=O)O[C@@H]1CC(CN1C(=O)c2ccccc2C1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H41NO5Si/c1-21-24(17-16-22-12-8-7-9-13-22)28(20-33)36-27(21)18-23(37-38(5,6)31(2,3)4)19-32-29(34)25-14-10-11-15-26(25)30(32)35/h7-15,20-21,23-24,27-28H,16-19H2,1-6H3/t21-,23?,24?,27-,28+/m1/s1
InChIKeyXPWQXIDHSCXRQY-NQHKCWONSA-N
MW535.76 g/mol
LogP5.91
Rot. Bonds10

About (2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde

(2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde (PubChem CID 157168975) has the molecular formula C31H41NO5Si and a molecular weight of 535.76 g/mol. Its IUPAC name is (2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde
PubChem CID157168975
Molecular FormulaC31H41NO5Si
Molecular Weight535.76 g/mol
Exact Mass535.28
IUPAC Name(2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde
SMILESC[C@@H]1C(CCc2ccccc2)[C@H](C=O)O[C@@H]1CC(CN1C(=O)c2ccccc2C1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H41NO5Si/c1-21-24(17-16-22-12-8-7-9-13-22)28(20-33)36-27(21)18-23(37-38(5,6)31(2,3)4)19-32-29(34)25-14-10-11-15-26(25)30(32)35/h7-15,20-21,23-24,27-28H,16-19H2,1-6H3/t21-,23?,24?,27-,28+/m1/s1
InChIKeyXPWQXIDHSCXRQY-NQHKCWONSA-N
XLogP5.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.76
LogP ≤ 55.91
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde?
The IUPAC name of (2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde (CID 157168975) is (2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde?
The canonical SMILES for (2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde is C[C@@H]1C(CCc2ccccc2)[C@H](C=O)O[C@@H]1CC(CN1C(=O)c2ccccc2C1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde?
The InChIKey is XPWQXIDHSCXRQY-NQHKCWONSA-N. The full InChI is InChI=1S/C31H41NO5Si/c1-21-24(17-16-22-12-8-7-9-13-22)28(20-33)36-27(21)18-23(37-38(5,6)31(2,3)4)19-32-29(34)25-14-10-11-15-26(25)30(32)35/h7-15,20-21,23-24,27-28H,16-19H2,1-6H3/t21-,23?,24?,27-,28+/m1/s1.
What are the key properties of (2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde?
(2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde has a molecular weight of 535.76 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxoisoindol-2-yl)propyl]-4-methyl-3-(2-phenylethyl)oxolane-2-carbaldehyde is sourced from PubChem (CID 157168975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).