3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal

C29H40O5Si — CID 11271928

IUPAC3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal
SMILESCO[C@]1(CCC=O)O[C@H]2C[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@H]2C[C@@H]1C
InChIInChI=1S/C29H40O5Si/c1-22-19-26-27(34-29(22,31-5)17-12-18-30)20-23(33-26)21-32-35(28(2,3)4,24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-11,13-16,18,22-23,26-27H,12,17,19-21H2,1-5H3/t22-,23+,26-,27-,29+/m0/s1
InChIKeyOCXITDFJEDEXAI-HKWSIXNMSA-N
MW496.72 g/mol
LogP4.47
Rot. Bonds9

About 3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal

3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal (PubChem CID 11271928) has the molecular formula C29H40O5Si and a molecular weight of 496.72 g/mol. Its IUPAC name is 3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal.

Molecular Properties

Compound Name3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal
PubChem CID11271928
Molecular FormulaC29H40O5Si
Molecular Weight496.72 g/mol
Exact Mass496.26
IUPAC Name3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal
SMILESCO[C@]1(CCC=O)O[C@H]2C[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@H]2C[C@@H]1C
InChIInChI=1S/C29H40O5Si/c1-22-19-26-27(34-29(22,31-5)17-12-18-30)20-23(33-26)21-32-35(28(2,3)4,24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-11,13-16,18,22-23,26-27H,12,17,19-21H2,1-5H3/t22-,23+,26-,27-,29+/m0/s1
InChIKeyOCXITDFJEDEXAI-HKWSIXNMSA-N
XLogP4.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.72
LogP ≤ 54.47
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'}

Analyze 3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal with MolForge

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Related Compounds

2-[(2R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-1,3-dioxan-4-yl]acetaldehyde
CID 134945356
(2S,3aS,6aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 11188665
(2S,5S)-5-[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 11070201
CID 15981513
CID 15981513
(3S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 71234875
(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol
CID 90339346
(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluorooxolan-2-ol
CID 101223113
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxypropanal
CID 11131691
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-2-[4-(trifluoromethyl)phenyl]oxolan-2-ol
CID 123838432
(4S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
CID 163054050
tert-butyl-[[(2S,4R,5S)-5-chloro-4-fluoro-4-methyloxolan-2-yl]methoxy]-diphenylsilane
CID 90339250

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal?
The IUPAC name of 3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal (CID 11271928) is 3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal.
What is the SMILES notation for 3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal?
The canonical SMILES for 3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal is CO[C@]1(CCC=O)O[C@H]2C[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@H]2C[C@@H]1C.
What is the InChIKey of 3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal?
The InChIKey is OCXITDFJEDEXAI-HKWSIXNMSA-N. The full InChI is InChI=1S/C29H40O5Si/c1-22-19-26-27(34-29(22,31-5)17-12-18-30)20-23(33-26)21-32-35(28(2,3)4,24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6-11,13-16,18,22-23,26-27H,12,17,19-21H2,1-5H3/t22-,23+,26-,27-,29+/m0/s1.
What are the key properties of 3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal?
3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal has a molecular weight of 496.72 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3aS,5R,6S,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-6-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]propanal is sourced from PubChem (CID 11271928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).