(2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde

C20H22O4 — CID 44517861

IUPAC(2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde
SMILESCOc1ccc(CO[C@H]2C[C@@H](C=O)O[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C20H22O4/c1-22-17-9-7-15(8-10-17)14-23-18-11-19(13-21)24-20(12-18)16-5-3-2-4-6-16/h2-10,13,18-20H,11-12,14H2,1H3/t18-,19-,20-/m0/s1
InChIKeyFKSSMAAESZFJRF-UFYCRDLUSA-N
MW326.39 g/mol
LogP3.70
Rot. Bonds6

About (2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde

(2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde (PubChem CID 44517861) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde
PubChem CID44517861
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde
SMILESCOc1ccc(CO[C@H]2C[C@@H](C=O)O[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C20H22O4/c1-22-17-9-7-15(8-10-17)14-23-18-11-19(13-21)24-20(12-18)16-5-3-2-4-6-16/h2-10,13,18-20H,11-12,14H2,1H3/t18-,19-,20-/m0/s1
InChIKeyFKSSMAAESZFJRF-UFYCRDLUSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carbaldehyde
CID 118050407
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
(2S,4R,6R)-6-[3-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]-4-chlorophenyl]-4-phenylmethoxyoxane-2-carbaldehyde
CID 88556203
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(1R,3R,5S)-2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)cyclohexan-1-ol
CID 146033980
(2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde
CID 10555028
(2R,5R)-2-[(4-methoxyphenyl)methyl]-5-phenyloxolane
CID 11425650
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097
(2S,4R,5R)-2-(4-methoxyphenyl)-5-phenylmethoxyoxan-4-ol
CID 10663083
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde?
The IUPAC name of (2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde (CID 44517861) is (2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde.
What is the SMILES notation for (2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde?
The canonical SMILES for (2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde is COc1ccc(CO[C@H]2C[C@@H](C=O)O[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of (2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde?
The InChIKey is FKSSMAAESZFJRF-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H22O4/c1-22-17-9-7-15(8-10-17)14-23-18-11-19(13-21)24-20(12-18)16-5-3-2-4-6-16/h2-10,13,18-20H,11-12,14H2,1H3/t18-,19-,20-/m0/s1.
What are the key properties of (2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde?
(2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde has a molecular weight of 326.39 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde is sourced from PubChem (CID 44517861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).