(1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid

C25H30O12 — CID 23786400

IUPAC(1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid
SMILESC[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C25H30O12/c1-11-16(35-18(28)7-4-12-2-5-13(27)6-3-12)8-14-15(23(32)33)10-34-24(19(11)14)37-25-22(31)21(30)20(29)17(9-26)36-25/h2-7,10-11,14,16-17,19-22,24-27,29-31H,8-9H2,1H3,(H,32,33)/b7-4+/t11-,14+,16-,17+,19+,20+,21-,22+,24-,25-/m0/s1
InChIKeyOJAGBDHRHPCDLN-XOZBCDBDSA-N
MW522.50 g/mol
LogP-0.27
Rot. Bonds7

About (1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid

(1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid (PubChem CID 23786400) has the molecular formula C25H30O12 and a molecular weight of 522.50 g/mol. Its IUPAC name is (1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid
PubChem CID23786400
Molecular FormulaC25H30O12
Molecular Weight522.50 g/mol
Exact Mass522.17
IUPAC Name(1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid
SMILESC[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C25H30O12/c1-11-16(35-18(28)7-4-12-2-5-13(27)6-3-12)8-14-15(23(32)33)10-34-24(19(11)14)37-25-22(31)21(30)20(29)17(9-26)36-25/h2-7,10-11,14,16-17,19-22,24-27,29-31H,8-9H2,1H3,(H,32,33)/b7-4+/t11-,14+,16-,17+,19+,20+,21-,22+,24-,25-/m0/s1
InChIKeyOJAGBDHRHPCDLN-XOZBCDBDSA-N
XLogP-0.27
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.50
LogP ≤ 5-0.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid?
The IUPAC name of (1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid (CID 23786400) is (1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid.
What is the SMILES notation for (1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid?
The canonical SMILES for (1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid is C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of (1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid?
The InChIKey is OJAGBDHRHPCDLN-XOZBCDBDSA-N. The full InChI is InChI=1S/C25H30O12/c1-11-16(35-18(28)7-4-12-2-5-13(27)6-3-12)8-14-15(23(32)33)10-34-24(19(11)14)37-25-22(31)21(30)20(29)17(9-26)36-25/h2-7,10-11,14,16-17,19-22,24-27,29-31H,8-9H2,1H3,(H,32,33)/b7-4+/t11-,14+,16-,17+,19+,20+,21-,22+,24-,25-/m0/s1.
What are the key properties of (1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid?
(1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid has a molecular weight of 522.50 g/mol, XLogP of -0.27, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,6S,7R,7aS)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-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-carboxylic acid is sourced from PubChem (CID 23786400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).