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

C26H34O5Si — CID 101333648

IUPAC2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde
SMILESCOC1C[C@H]2[C@@H](O1)O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]2CC=O
InChIInChI=1S/C26H34O5Si/c1-26(2,3)32(19-11-7-5-8-12-19,20-13-9-6-10-14-20)29-18-23-21(15-16-27)22-17-24(28-4)31-25(22)30-23/h5-14,16,21-25H,15,17-18H2,1-4H3/t21-,22+,23+,24?,25+/m0/s1
InChIKeyUQMFGPATZNKBGQ-WUCMLYBJSA-N
MW454.64 g/mol
LogP3.50
Rot. Bonds8

About 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-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-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde (PubChem CID 101333648) has the molecular formula C26H34O5Si and a molecular weight of 454.64 g/mol. Its IUPAC name is 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-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-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde
PubChem CID101333648
Molecular FormulaC26H34O5Si
Molecular Weight454.64 g/mol
Exact Mass454.22
IUPAC Name2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde
SMILESCOC1C[C@H]2[C@@H](O1)O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]2CC=O
InChIInChI=1S/C26H34O5Si/c1-26(2,3)32(19-11-7-5-8-12-19,20-13-9-6-10-14-20)29-18-23-21(15-16-27)22-17-24(28-4)31-25(22)30-23/h5-14,16,21-25H,15,17-18H2,1-4H3/t21-,22+,23+,24?,25+/m0/s1
InChIKeyUQMFGPATZNKBGQ-WUCMLYBJSA-N
XLogP3.50
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.50
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,3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carbaldehyde
CID 11154913
2-[(3S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-methoxy-3-methyloxolan-2-yl]acetaldehyde
CID 25228984
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
(2S,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5,6-trimethoxyoxane-3-carbaldehyde
CID 49836885
ethyl 2-[(2S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-3-yl]acetate
CID 12039246
(3aR,4S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 18397579
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 19358695
[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
CID 59169504
[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-prop-2-enyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 59483017
[(3aR,5R,6S,6aR)-5-but-3-en-2-yl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 59483187
[(3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 59509658
2-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol
CID 59638509

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-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-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde (CID 101333648) is 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-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-methoxy-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-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde is COC1C[C@H]2[C@@H](O1)O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]2CC=O.
What is the InChIKey of 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde?
The InChIKey is UQMFGPATZNKBGQ-WUCMLYBJSA-N. The full InChI is InChI=1S/C26H34O5Si/c1-26(2,3)32(19-11-7-5-8-12-19,20-13-9-6-10-14-20)29-18-23-21(15-16-27)22-17-24(28-4)31-25(22)30-23/h5-14,16,21-25H,15,17-18H2,1-4H3/t21-,22+,23+,24?,25+/m0/s1.
What are the key properties of 2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-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-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde has a molecular weight of 454.64 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 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-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde is sourced from PubChem (CID 101333648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).