(2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde

C35H36O7 — CID 10555028

IUPAC(2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde
SMILESCOc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](C=O)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C35H36O7/c1-37-29-17-19-30(20-18-29)41-35-34(40-24-28-15-9-4-10-16-28)31(21-36)33(39-23-27-13-7-3-8-14-27)32(42-35)25-38-22-26-11-5-2-6-12-26/h2-21,31-35H,22-25H2,1H3/t31-,32-,33-,34-,35-/m1/s1
InChIKeyFNBGAXGQTAFVQY-ZQPTVKGJSA-N
MW568.67 g/mol
LogP6.00
Rot. Bonds14

About (2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde

(2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde (PubChem CID 10555028) has the molecular formula C35H36O7 and a molecular weight of 568.67 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde
PubChem CID10555028
Molecular FormulaC35H36O7
Molecular Weight568.67 g/mol
Exact Mass568.25
IUPAC Name(2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde
SMILESCOc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](C=O)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C35H36O7/c1-37-29-17-19-30(20-18-29)41-35-34(40-24-28-15-9-4-10-16-28)31(21-36)33(39-23-27-13-7-3-8-14-27)32(42-35)25-38-22-26-11-5-2-6-12-26/h2-21,31-35H,22-25H2,1H3/t31-,32-,33-,34-,35-/m1/s1
InChIKeyFNBGAXGQTAFVQY-ZQPTVKGJSA-N
XLogP6.00
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 56.00
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,3R,4S,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10769142
(3R,6R)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 138967093
(3aS,4R,6R,7R,7aS)-6-(4-methoxyphenoxy)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 126970029
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 134277169
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-2-yl]methanol
CID 10898315
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
(4R,5R,6R)-2-(4-methoxyphenoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102169011
(2R,3S,4S,5R,6R)-2-[(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11217034
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde?
The IUPAC name of (2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde (CID 10555028) is (2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde is COc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](C=O)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde?
The InChIKey is FNBGAXGQTAFVQY-ZQPTVKGJSA-N. The full InChI is InChI=1S/C35H36O7/c1-37-29-17-19-30(20-18-29)41-35-34(40-24-28-15-9-4-10-16-28)31(21-36)33(39-23-27-13-7-3-8-14-27)32(42-35)25-38-22-26-11-5-2-6-12-26/h2-21,31-35H,22-25H2,1H3/t31-,32-,33-,34-,35-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde?
(2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde has a molecular weight of 568.67 g/mol, XLogP of 6.00, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-(4-methoxyphenoxy)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-4-carbaldehyde is sourced from PubChem (CID 10555028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).