5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde

C43H40FNO6 — CID 87748609

IUPAC5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde
SMILESO=Cc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C43H40FNO6/c44-36-21-22-38-37(23-36)35(25-46)24-45(38)43-42(50-29-34-19-11-4-12-20-34)41(49-28-33-17-9-3-10-18-33)40(48-27-32-15-7-2-8-16-32)39(51-43)30-47-26-31-13-5-1-6-14-31/h1-25,39-43H,26-30H2/t39-,40-,41+,42-,43-/m1/s1
InChIKeyYKMCWPMVUYTTIX-BQLIBBPVSA-N
MW685.79 g/mol
LogP8.46
Rot. Bonds15

About 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde

5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde (PubChem CID 87748609) has the molecular formula C43H40FNO6 and a molecular weight of 685.79 g/mol. Its IUPAC name is 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde
PubChem CID87748609
Molecular FormulaC43H40FNO6
Molecular Weight685.79 g/mol
Exact Mass685.28
IUPAC Name5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde
SMILESO=Cc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C43H40FNO6/c44-36-21-22-38-37(23-36)35(25-46)24-45(38)43-42(50-29-34-19-11-4-12-20-34)41(49-28-33-17-9-3-10-18-33)40(48-27-32-15-7-2-8-16-32)39(51-43)30-47-26-31-13-5-1-6-14-31/h1-25,39-43H,26-30H2/t39-,40-,41+,42-,43-/m1/s1
InChIKeyYKMCWPMVUYTTIX-BQLIBBPVSA-N
XLogP8.46
TPSA68.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.79
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde
CID 87396646
1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoroindole-2,3-dione
CID 501367
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
CID 69244545
N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide
CID 10439370
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
(2R,5S)-2-bromo-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135036475

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde?
The IUPAC name of 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde (CID 87748609) is 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde.
What is the SMILES notation for 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde?
The canonical SMILES for 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde is O=Cc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c2ccc(F)cc12.
What is the InChIKey of 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde?
The InChIKey is YKMCWPMVUYTTIX-BQLIBBPVSA-N. The full InChI is InChI=1S/C43H40FNO6/c44-36-21-22-38-37(23-36)35(25-46)24-45(38)43-42(50-29-34-19-11-4-12-20-34)41(49-28-33-17-9-3-10-18-33)40(48-27-32-15-7-2-8-16-32)39(51-43)30-47-26-31-13-5-1-6-14-31/h1-25,39-43H,26-30H2/t39-,40-,41+,42-,43-/m1/s1.
What are the key properties of 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde?
5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde has a molecular weight of 685.79 g/mol, XLogP of 8.46, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde is sourced from PubChem (CID 87748609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).