2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde

C25H32O5Si — CID 134878356

IUPAC2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H]2OC(O)C[C@@H]2[C@@H]1CC=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32O5Si/c1-25(2,3)31(18-10-6-4-7-11-18,19-12-8-5-9-13-19)28-17-22-20(14-15-26)21-16-23(27)30-24(21)29-22/h4-13,15,20-24,27H,14,16-17H2,1-3H3/t20-,21+,22+,23?,24+/m0/s1
InChIKeyOBPPGIVHDPSZPT-XAWFNSNLSA-N
MW440.61 g/mol
LogP2.85
Rot. Bonds7

About 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde

2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde (PubChem CID 134878356) has the molecular formula C25H32O5Si and a molecular weight of 440.61 g/mol. Its IUPAC name is 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde
PubChem CID134878356
Molecular FormulaC25H32O5Si
Molecular Weight440.61 g/mol
Exact Mass440.20
IUPAC Name2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H]2OC(O)C[C@@H]2[C@@H]1CC=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32O5Si/c1-25(2,3)31(18-10-6-4-7-11-18,19-12-8-5-9-13-19)28-17-22-20(14-15-26)21-16-23(27)30-24(21)29-22/h4-13,15,20-24,27H,14,16-17H2,1-3H3/t20-,21+,22+,23?,24+/m0/s1
InChIKeyOBPPGIVHDPSZPT-XAWFNSNLSA-N
XLogP2.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 52.85
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde?
The IUPAC name of 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde (CID 134878356) is 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde is CC(C)(C)[Si](OC[C@H]1O[C@@H]2OC(O)C[C@@H]2[C@@H]1CC=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde?
The InChIKey is OBPPGIVHDPSZPT-XAWFNSNLSA-N. The full InChI is InChI=1S/C25H32O5Si/c1-25(2,3)31(18-10-6-4-7-11-18,19-12-8-5-9-13-19)28-17-22-20(14-15-26)21-16-23(27)30-24(21)29-22/h4-13,15,20-24,27H,14,16-17H2,1-3H3/t20-,21+,22+,23?,24+/m0/s1.
What are the key properties of 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde?
2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde has a molecular weight of 440.61 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde is sourced from PubChem (CID 134878356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).