1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde

C31H31NO5 — CID 87396646

IUPAC1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1C1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C31H31NO5/c33-19-27-17-10-18-32(27)31-30(36-22-26-15-8-3-9-16-26)29(35-21-25-13-6-2-7-14-25)28(37-31)23-34-20-24-11-4-1-5-12-24/h1-19,28-31H,20-23H2/t28-,29-,30-,31?/m1/s1
InChIKeyBOJRQFJOVGMPMH-ARRFSJQMSA-N
MW497.59 g/mol
LogP5.59
Rot. Bonds12

About 1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde

1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde (PubChem CID 87396646) has the molecular formula C31H31NO5 and a molecular weight of 497.59 g/mol. Its IUPAC name is 1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde
PubChem CID87396646
Molecular FormulaC31H31NO5
Molecular Weight497.59 g/mol
Exact Mass497.22
IUPAC Name1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1C1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C31H31NO5/c33-19-27-17-10-18-32(27)31-30(36-22-26-15-8-3-9-16-26)29(35-21-25-13-6-2-7-14-25)28(37-31)23-34-20-24-11-4-1-5-12-24/h1-19,28-31H,20-23H2/t28-,29-,30-,31?/m1/s1
InChIKeyBOJRQFJOVGMPMH-ARRFSJQMSA-N
XLogP5.59
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431
(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
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 87748609
1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]imidazole
CID 11261834
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
7-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
CID 86586075
(2R,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11091791

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde (CID 87396646) is 1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde is O=Cc1cccn1C1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde?
The InChIKey is BOJRQFJOVGMPMH-ARRFSJQMSA-N. The full InChI is InChI=1S/C31H31NO5/c33-19-27-17-10-18-32(27)31-30(36-22-26-15-8-3-9-16-26)29(35-21-25-13-6-2-7-14-25)28(37-31)23-34-20-24-11-4-1-5-12-24/h1-19,28-31H,20-23H2/t28-,29-,30-,31?/m1/s1.
What are the key properties of 1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde?
1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde has a molecular weight of 497.59 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 87396646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).