(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal

C21H26O7 — CID 174667133

IUPAC(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
SMILESCOc1ccc(CO[C@H]([C@H](O)[C@H](O)CO)[C@H](C=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H26O7/c1-26-17-9-7-16(8-10-17)14-28-21(20(25)18(24)11-22)19(12-23)27-13-15-5-3-2-4-6-15/h2-10,12,18-22,24-25H,11,13-14H2,1H3/t18-,19+,20-,21+/m1/s1
InChIKeyVCQWKRFDGAMHPW-MHTWAQMVSA-N
MW390.43 g/mol
LogP1.08
Rot. Bonds12

About (2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal

(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal (PubChem CID 174667133) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is (2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal.

Molecular Properties

Compound Name(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
PubChem CID174667133
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
SMILESCOc1ccc(CO[C@H]([C@H](O)[C@H](O)CO)[C@H](C=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H26O7/c1-26-17-9-7-16(8-10-17)14-28-21(20(25)18(24)11-22)19(12-23)27-13-15-5-3-2-4-6-15/h2-10,12,18-22,24-25H,11,13-14H2,1H3/t18-,19+,20-,21+/m1/s1
InChIKeyVCQWKRFDGAMHPW-MHTWAQMVSA-N
XLogP1.08
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.08
H-Bond Donors ≤ 53
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)-3,4,5,6-tetrahydroxy-2-phenylmethoxyhexanal
CID 88598218
2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal
CID 561693
3,4-dihydroxy-2-phenylmethoxybutanal
CID 174530051
2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol
CID 72976602
(2S,3R,4R,5S)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanal
CID 18610492
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
(2R,3R,4S,5R)-6-hydroxy-2,3,4,5-tetrakis(phenylmethoxy)hexanal
CID 54316923
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
(2R,3R,4S)-3-hydroxy-2-(hydroxymethyl)-4-phenylmethoxypentanedial
CID 15235480
[(2S,3R)-2-[(4-methoxyphenyl)methoxy]-1-oxo-5-phenylpentan-3-yl] formate
CID 162398518
(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 11118487

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal?
The IUPAC name of (2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal (CID 174667133) is (2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal.
What is the SMILES notation for (2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal?
The canonical SMILES for (2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal is COc1ccc(CO[C@H]([C@H](O)[C@H](O)CO)[C@H](C=O)OCc2ccccc2)cc1.
What is the InChIKey of (2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal?
The InChIKey is VCQWKRFDGAMHPW-MHTWAQMVSA-N. The full InChI is InChI=1S/C21H26O7/c1-26-17-9-7-16(8-10-17)14-28-21(20(25)18(24)11-22)19(12-23)27-13-15-5-3-2-4-6-15/h2-10,12,18-22,24-25H,11,13-14H2,1H3/t18-,19+,20-,21+/m1/s1.
What are the key properties of (2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal?
(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal has a molecular weight of 390.43 g/mol, XLogP of 1.08, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal is sourced from PubChem (CID 174667133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).