methyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C20H20O8 — CID 162818517

IUPACmethyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)C2C(CO)=CC(OC(=O)C=Cc3ccc(O)cc3)C12
InChIInChI=1S/C20H20O8/c1-26-19(24)14-10-27-20(25)17-12(9-21)8-15(18(14)17)28-16(23)7-4-11-2-5-13(22)6-3-11/h2-8,10,15,17-18,20-22,25H,9H2,1H3
InChIKeyNGBISIYSMBMXDF-UHFFFAOYSA-N
MW388.37 g/mol
LogP0.89
Rot. Bonds5

About methyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 162818517) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is methyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID162818517
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Namemethyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(O)C2C(CO)=CC(OC(=O)C=Cc3ccc(O)cc3)C12
InChIInChI=1S/C20H20O8/c1-26-19(24)14-10-27-20(25)17-12(9-21)8-15(18(14)17)28-16(23)7-4-11-2-5-13(22)6-3-11/h2-8,10,15,17-18,20-22,25H,9H2,1H3
InChIKeyNGBISIYSMBMXDF-UHFFFAOYSA-N
XLogP0.89
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,4aR,5R,7aR)-7-(hydroxymethyl)-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 163192856
methyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 44584781
methyl (1S,4aS,5S,7aS)-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 163007703
methyl 5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 163090965
methyl 5-hydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 74095101
methyl (1S,4aS,7S,7aR)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-7-methyl-5-oxo-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 102457219
methyl (4aS,7aS)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 154790571
methyl (1S,4aS)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-6-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 6442163
methyl (1R,4aS,7R,7aS)-4'-[(1S)-1-[3-(4-hydroxyphenyl)prop-2-enoyloxy]ethyl]-5'-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
CID 162979573
[(2R,3R,4R,5R,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 22524158
(3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylic acid
CID 71447328
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 162818517) is methyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(O)C2C(CO)=CC(OC(=O)C=Cc3ccc(O)cc3)C12.
What is the InChIKey of methyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is NGBISIYSMBMXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O8/c1-26-19(24)14-10-27-20(25)17-12(9-21)8-15(18(14)17)28-16(23)7-4-11-2-5-13(22)6-3-11/h2-8,10,15,17-18,20-22,25H,9H2,1H3.
What are the key properties of methyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 388.37 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-7-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 162818517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).