methyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate

C22H24O9 — CID 143898481

IUPACmethyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate
SMILESCOC(=O)O/C=C1/OC(Oc2ccccc2Cc2ccc(OC)cc2)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C22H24O9/c1-27-15-9-7-13(8-10-15)11-14-5-3-4-6-16(14)30-21-20(25)19(24)18(23)17(31-21)12-29-22(26)28-2/h3-10,12,18-21,23-25H,11H2,1-2H3/b17-12+/t18-,19?,20-,21?/m1/s1
InChIKeyJGZPVGNMCIVLED-CQRLJNJESA-N
MW432.43 g/mol
LogP1.73
Rot. Bonds6

About methyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate

methyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate (PubChem CID 143898481) has the molecular formula C22H24O9 and a molecular weight of 432.43 g/mol. Its IUPAC name is methyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate.

Molecular Properties

Compound Namemethyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate
PubChem CID143898481
Molecular FormulaC22H24O9
Molecular Weight432.43 g/mol
Exact Mass432.14
IUPAC Namemethyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate
SMILESCOC(=O)O/C=C1/OC(Oc2ccccc2Cc2ccc(OC)cc2)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C22H24O9/c1-27-15-9-7-13(8-10-15)11-14-5-3-4-6-16(14)30-21-20(25)19(24)18(23)17(31-21)12-29-22(26)28-2/h3-10,12,18-21,23-25H,11H2,1-2H3/b17-12+/t18-,19?,20-,21?/m1/s1
InChIKeyJGZPVGNMCIVLED-CQRLJNJESA-N
XLogP1.73
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-methoxyphenyl)methyl]phenoxy]-6-methyloxane-3,4,5-triol
CID 70981169
ethyl [3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl carbonate
CID 22506569
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl propanoate
CID 91181002
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]-3-methyloxane-3,4,5-triol
CID 68989703
(3S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4-diol
CID 170396579
(2S,6R)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]-6-methyloxane
CID 66634376
2-methoxyethyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3-carboxylate
CID 91400947
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 67074928
hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium
CID 123853344

Frequently Asked Questions

What is the IUPAC name of methyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate?
The IUPAC name of methyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate (CID 143898481) is methyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate.
What is the SMILES notation for methyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate?
The canonical SMILES for methyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate is COC(=O)O/C=C1/OC(Oc2ccccc2Cc2ccc(OC)cc2)[C@H](O)C(O)[C@@H]1O.
What is the InChIKey of methyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate?
The InChIKey is JGZPVGNMCIVLED-CQRLJNJESA-N. The full InChI is InChI=1S/C22H24O9/c1-27-15-9-7-13(8-10-15)11-14-5-3-4-6-16(14)30-21-20(25)19(24)18(23)17(31-21)12-29-22(26)28-2/h3-10,12,18-21,23-25H,11H2,1-2H3/b17-12+/t18-,19?,20-,21?/m1/s1.
What are the key properties of methyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate?
methyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate has a molecular weight of 432.43 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(E)-[(3S,5R)-3,4,5-trihydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-ylidene]methyl] carbonate is sourced from PubChem (CID 143898481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).