methyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate

C25H32O10 — CID 143749785

IUPACmethyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate
SMILESC=C1[C@H](O[C@H]2C[C@@H](O)C[C@@H](CC)O2)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C25H32O10/c1-4-17-10-16(26)11-23(34-17)35-25-14(2)18(19(13-33-25)24(30)31-3)12-22(29)32-8-7-15-5-6-20(27)21(28)9-15/h5-6,9,13,16-18,23,25-28H,2,4,7-8,10-12H2,1,3H3/t16-,17+,18-,23-,25-/m0/s1
InChIKeyPVNGJIJKEVZNHX-ZGZNXFSRSA-N
MW492.52 g/mol
LogP2.45
Rot. Bonds9

About methyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate

methyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate (PubChem CID 143749785) has the molecular formula C25H32O10 and a molecular weight of 492.52 g/mol. Its IUPAC name is methyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate
PubChem CID143749785
Molecular FormulaC25H32O10
Molecular Weight492.52 g/mol
Exact Mass492.20
IUPAC Namemethyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate
SMILESC=C1[C@H](O[C@H]2C[C@@H](O)C[C@@H](CC)O2)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C25H32O10/c1-4-17-10-16(26)11-23(34-17)35-25-14(2)18(19(13-33-25)24(30)31-3)12-22(29)32-8-7-15-5-6-20(27)21(28)9-15/h5-6,9,13,16-18,23,25-28H,2,4,7-8,10-12H2,1,3H3/t16-,17+,18-,23-,25-/m0/s1
InChIKeyPVNGJIJKEVZNHX-ZGZNXFSRSA-N
XLogP2.45
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate with MolForge

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Related Compounds

methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
CID 131801244
methyl (4R,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162939701
methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 5281544
methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-4H-pyran-3-carboxylate
CID 102031346
methyl (2R,3S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 132501730
methyl (2S,3R,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 162934105
methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 102285665
(4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid
CID 126706248
2-(3,4-dihydroxyphenyl)ethyl (4R,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 171319346
methyl 4-[2-[[6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 74202888
2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162910648
methyl (2R,3S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-(2-oxoethyl)-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 154496903

Frequently Asked Questions

What is the IUPAC name of methyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate (CID 143749785) is methyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate is C=C1[C@H](O[C@H]2C[C@@H](O)C[C@@H](CC)O2)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1.
What is the InChIKey of methyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate?
The InChIKey is PVNGJIJKEVZNHX-ZGZNXFSRSA-N. The full InChI is InChI=1S/C25H32O10/c1-4-17-10-16(26)11-23(34-17)35-25-14(2)18(19(13-33-25)24(30)31-3)12-22(29)32-8-7-15-5-6-20(27)21(28)9-15/h5-6,9,13,16-18,23,25-28H,2,4,7-8,10-12H2,1,3H3/t16-,17+,18-,23-,25-/m0/s1.
What are the key properties of methyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate?
methyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate has a molecular weight of 492.52 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,4S,6R)-6-ethyl-4-hydroxyoxan-2-yl]oxy-5-methylidene-4H-pyran-3-carboxylate is sourced from PubChem (CID 143749785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).