[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate

C24H32O10 — CID 175066207

IUPAC[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESC=CCOc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1OCC=C
InChIInChI=1S/C24H32O10/c1-5-10-29-18-8-7-17(13-19(18)30-11-6-2)9-12-31-24-23(33-16(4)27)22(32-15(3)26)21(28)20(14-25)34-24/h5-8,13,20-25,28H,1-2,9-12,14H2,3-4H3/t20-,21-,22+,23-,24-/m1/s1
InChIKeyRGWIIDXCXCHHBO-GNADVCDUSA-N
MW480.51 g/mol
LogP1.32
Rot. Bonds13

About [(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate

[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate (PubChem CID 175066207) has the molecular formula C24H32O10 and a molecular weight of 480.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
PubChem CID175066207
Molecular FormulaC24H32O10
Molecular Weight480.51 g/mol
Exact Mass480.20
IUPAC Name[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESC=CCOc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1OCC=C
InChIInChI=1S/C24H32O10/c1-5-10-29-18-8-7-17(13-19(18)30-11-6-2)9-12-31-24-23(33-16(4)27)22(32-15(3)26)21(28)20(14-25)34-24/h5-8,13,20-25,28H,1-2,9-12,14H2,3-4H3/t20-,21-,22+,23-,24-/m1/s1
InChIKeyRGWIIDXCXCHHBO-GNADVCDUSA-N
XLogP1.32
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate
CID 10556322
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol
CID 11546268
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72825138
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163185231
[4-(3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 167993879
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[5-acetyloxy-4-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162972745
[(2R,3S,4R,5S,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-diacetyloxyphenyl)ethoxy]-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162932751
[2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 78385414
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
CID 56833992
[(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 46209771

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate (CID 175066207) is [(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate is C=CCOc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1OCC=C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The InChIKey is RGWIIDXCXCHHBO-GNADVCDUSA-N. The full InChI is InChI=1S/C24H32O10/c1-5-10-29-18-8-7-17(13-19(18)30-11-6-2)9-12-31-24-23(33-16(4)27)22(32-15(3)26)21(28)20(14-25)34-24/h5-8,13,20-25,28H,1-2,9-12,14H2,3-4H3/t20-,21-,22+,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate has a molecular weight of 480.51 g/mol, XLogP of 1.32, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 175066207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).