[(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate

C24H32O8 — CID 177424124

IUPAC[(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate
SMILESC=CCOC[C@H]1O[C@@H](Oc2ccc(OC)cc2)[C@H](OCC=C)[C@@H](OCC=C)[C@H]1OC(C)=O
InChIInChI=1S/C24H32O8/c1-6-13-27-16-20-21(30-17(4)25)22(28-14-7-2)23(29-15-8-3)24(32-20)31-19-11-9-18(26-5)10-12-19/h6-12,20-24H,1-3,13-16H2,4-5H3/t20-,21+,22+,23-,24-/m1/s1
InChIKeyIAFVTRMNGXRDJF-OYTPZHDJSA-N
MW448.51 g/mol
LogP3.08
Rot. Bonds14

About [(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate

[(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate (PubChem CID 177424124) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate
PubChem CID177424124
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name[(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate
SMILESC=CCOC[C@H]1O[C@@H](Oc2ccc(OC)cc2)[C@H](OCC=C)[C@@H](OCC=C)[C@H]1OC(C)=O
InChIInChI=1S/C24H32O8/c1-6-13-27-16-20-21(30-17(4)25)22(28-14-7-2)23(29-15-8-3)24(32-20)31-19-11-9-18(26-5)10-12-19/h6-12,20-24H,1-3,13-16H2,4-5H3/t20-,21+,22+,23-,24-/m1/s1
InChIKeyIAFVTRMNGXRDJF-OYTPZHDJSA-N
XLogP3.08
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate
CID 177417195
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3S,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-4-prop-2-enoxy-2-(prop-2-enoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 10942150
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451
[(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
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 172882945
[(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)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyselanyloxan-2-yl]methyl acetate
CID 102154240
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 102389812
[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5S,6R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methoxyphenoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 170858234

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate (CID 177424124) is [(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate is C=CCOC[C@H]1O[C@@H](Oc2ccc(OC)cc2)[C@H](OCC=C)[C@@H](OCC=C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate?
The InChIKey is IAFVTRMNGXRDJF-OYTPZHDJSA-N. The full InChI is InChI=1S/C24H32O8/c1-6-13-27-16-20-21(30-17(4)25)22(28-14-7-2)23(29-15-8-3)24(32-20)31-19-11-9-18(26-5)10-12-19/h6-12,20-24H,1-3,13-16H2,4-5H3/t20-,21+,22+,23-,24-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate?
[(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate has a molecular weight of 448.51 g/mol, XLogP of 3.08, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(prop-2-enoxy)-2-(prop-2-enoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 177424124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).