(1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde

C36H38O5 — CID 134930284

IUPAC(1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
SMILESO=CC1C[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H38O5/c37-22-32-21-33(27-38-23-28-13-5-1-6-14-28)35(40-25-30-17-9-3-10-18-30)36(41-26-31-19-11-4-12-20-31)34(32)39-24-29-15-7-2-8-16-29/h1-20,22,32-36H,21,23-27H2/t32?,33-,34+,35-,36-/m1/s1
InChIKeyXGNUMDKPOLGBIY-ISNVIPTDSA-N
MW550.70 g/mol
LogP6.79
Rot. Bonds14

About (1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde

(1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde (PubChem CID 134930284) has the molecular formula C36H38O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is (1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
PubChem CID134930284
Molecular FormulaC36H38O5
Molecular Weight550.70 g/mol
Exact Mass550.27
IUPAC Name(1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
SMILESO=CC1C[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H38O5/c37-22-32-21-33(27-38-23-28-13-5-1-6-14-28)35(40-25-30-17-9-3-10-18-30)36(41-26-31-19-11-4-12-20-31)34(32)39-24-29-15-7-2-8-16-29/h1-20,22,32-36H,21,23-27H2/t32?,33-,34+,35-,36-/m1/s1
InChIKeyXGNUMDKPOLGBIY-ISNVIPTDSA-N
XLogP6.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
[(1S,2R)-2-[(E)-2-[(1R,2S)-2-(phenylmethoxymethyl)cyclopropyl]ethenyl]cyclopropyl]methanol
CID 100952584
[(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene
CID 10507155
trans-(1R,2R)-2-(3-phenylmethoxypropyl)cyclopropane-1-carbaldehyde
CID 135039485
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
CID 148610359
CID 148610359
[(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene
CID 138969880
(3R,7R)-7-methoxy-3,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane-4-carbaldehyde
CID 126723502
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde?
The IUPAC name of (1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde (CID 134930284) is (1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for (1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for (1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde is O=CC1C[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde?
The InChIKey is XGNUMDKPOLGBIY-ISNVIPTDSA-N. The full InChI is InChI=1S/C36H38O5/c37-22-32-21-33(27-38-23-28-13-5-1-6-14-28)35(40-25-30-17-9-3-10-18-30)36(41-26-31-19-11-4-12-20-31)34(32)39-24-29-15-7-2-8-16-29/h1-20,22,32-36H,21,23-27H2/t32?,33-,34+,35-,36-/m1/s1.
What are the key properties of (1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde?
(1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde has a molecular weight of 550.70 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 134930284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).