3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde

C43H44O7 — CID 58786127

IUPAC3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde
SMILESCOCc1cc(C=O)cc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)c1
InChIInChI=1S/C43H44O7/c1-45-26-37-22-36(25-44)23-38(24-37)40-42(48-29-34-18-10-4-11-19-34)43(49-30-35-20-12-5-13-21-35)41(47-28-33-16-8-3-9-17-33)39(50-40)31-46-27-32-14-6-2-7-15-32/h2-25,39-43H,26-31H2,1H3/t39-,40+,41-,42?,43+/m1/s1
InChIKeyGUVXEHICDPGMDO-MPLAWEPJSA-N
MW672.82 g/mol
LogP8.06
Rot. Bonds17

About 3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde

3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde (PubChem CID 58786127) has the molecular formula C43H44O7 and a molecular weight of 672.82 g/mol. Its IUPAC name is 3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde.

Molecular Properties

Compound Name3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde
PubChem CID58786127
Molecular FormulaC43H44O7
Molecular Weight672.82 g/mol
Exact Mass672.31
IUPAC Name3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde
SMILESCOCc1cc(C=O)cc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)c1
InChIInChI=1S/C43H44O7/c1-45-26-37-22-36(25-44)23-38(24-37)40-42(48-29-34-18-10-4-11-19-34)43(49-30-35-20-12-5-13-21-35)41(47-28-33-16-8-3-9-17-33)39(50-40)31-46-27-32-14-6-2-7-15-32/h2-25,39-43H,26-31H2,1H3/t39-,40+,41-,42?,43+/m1/s1
InChIKeyGUVXEHICDPGMDO-MPLAWEPJSA-N
XLogP8.06
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 58.06
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

(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 150893456
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
2-(3-methoxyphenyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 74036259
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
(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
[4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methanol
CID 23572743
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde?
The IUPAC name of 3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde (CID 58786127) is 3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde.
What is the SMILES notation for 3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde?
The canonical SMILES for 3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde is COCc1cc(C=O)cc([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)c1.
What is the InChIKey of 3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde?
The InChIKey is GUVXEHICDPGMDO-MPLAWEPJSA-N. The full InChI is InChI=1S/C43H44O7/c1-45-26-37-22-36(25-44)23-38(24-37)40-42(48-29-34-18-10-4-11-19-34)43(49-30-35-20-12-5-13-21-35)41(47-28-33-16-8-3-9-17-33)39(50-40)31-46-27-32-14-6-2-7-15-32/h2-25,39-43H,26-31H2,1H3/t39-,40+,41-,42?,43+/m1/s1.
What are the key properties of 3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde?
3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde has a molecular weight of 672.82 g/mol, XLogP of 8.06, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzaldehyde is sourced from PubChem (CID 58786127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).