[(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C25H28O12 — CID 163075959

IUPAC[(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESC=C1[C@@H](OC(=O)C=Cc2ccc(O)cc2)C[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
InChIInChI=1S/C25H28O12/c1-12-16(35-18(29)7-4-13-2-5-15(28)6-3-13)8-25(33)14(9-26)11-34-23(19(12)25)37-24-22(32)21(31)20(30)17(10-27)36-24/h2-7,9,11,16-17,19-24,27-28,30-33H,1,8,10H2/t16-,17+,19-,20+,21-,22+,23-,24-,25-/m0/s1
InChIKeyFAZYQVWCUREYSL-FSOVGTGASA-N
MW520.49 g/mol
LogP-1.12
Rot. Bonds7

About [(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163075959) has the molecular formula C25H28O12 and a molecular weight of 520.49 g/mol. Its IUPAC name is [(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID163075959
Molecular FormulaC25H28O12
Molecular Weight520.49 g/mol
Exact Mass520.16
IUPAC Name[(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESC=C1[C@@H](OC(=O)C=Cc2ccc(O)cc2)C[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
InChIInChI=1S/C25H28O12/c1-12-16(35-18(29)7-4-13-2-5-15(28)6-3-13)8-25(33)14(9-26)11-34-23(19(12)25)37-24-22(32)21(31)20(30)17(10-27)36-24/h2-7,9,11,16-17,19-24,27-28,30-33H,1,8,10H2/t16-,17+,19-,20+,21-,22+,23-,24-,25-/m0/s1
InChIKeyFAZYQVWCUREYSL-FSOVGTGASA-N
XLogP-1.12
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 5-1.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(1S,4aR,7aR)-4-formyl-4a-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate
CID 10839220
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 172638451
[(1S,4aS,5S,6R,7R,7aR)-6,7-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163012895
4a,6-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 163099253
(1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 163099254
(4aR)-4a-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 146159606
5,7-dihydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
CID 146116027
[(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162958980
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2R)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162917112
[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162876463
[3,4,6-trihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 75110999

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 163075959) is [(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate is C=C1[C@@H](OC(=O)C=Cc2ccc(O)cc2)C[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12.
What is the InChIKey of [(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is FAZYQVWCUREYSL-FSOVGTGASA-N. The full InChI is InChI=1S/C25H28O12/c1-12-16(35-18(29)7-4-13-2-5-15(28)6-3-13)8-25(33)14(9-26)11-34-23(19(12)25)37-24-22(32)21(31)20(30)17(10-27)36-24/h2-7,9,11,16-17,19-24,27-28,30-33H,1,8,10H2/t16-,17+,19-,20+,21-,22+,23-,24-,25-/m0/s1.
What are the key properties of [(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
[(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 520.49 g/mol, XLogP of -1.12, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,6S,7aR)-4-formyl-4a-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-6-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163075959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).