(1S,4aS,6R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

C25H28O12 — CID 162888062

About (1S,4aS,6R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

(1S,4aS,6R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid (PubChem CID 162888062) has the molecular formula C25H28O12 and a molecular weight of 520.49 g/mol. Its IUPAC name is (1S,4aS,6R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4aS,6R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
• PubChem CID: 162888062
• Molecular Formula: C25H28O12
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.16
• IUPAC Name: (1S,4aS,6R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
• SMILES: C=C1[C@H]2[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C\c3ccc(O)cc3)OC=C(C(=O)O)[C@H]2C[C@H]1O
• InChI: InChI=1S/C25H28O12/c1-11-16(28)8-14-15(23(32)33)10-34-24(19(11)14)37-25-22(21(31)20(30)17(9-26)35-25)36-18(29)7-4-12-2-5-13(27)6-3-12/h2-7,10,14,16-17,19-22,24-28,30-31H,1,8-9H2,(H,32,33)/b7-4-/t14-,16-,17+,19-,20+,21-,22+,24+,25-/m1/s1
• InChIKey: QPNFBUARICHXGG-IBWCMCTESA-N
• XLogP: -0.35
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,6R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?

The IUPAC name of (1S,4aS,6R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid (CID 162888062) is (1S,4aS,6R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid.

What is the SMILES notation for (1S,4aS,6R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?

The canonical SMILES for (1S,4aS,6R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid is C=C1[C@H]2[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)/C=C\c3ccc(O)cc3)OC=C(C(=O)O)[C@H]2C[C@H]1O.

What is the InChIKey of (1S,4aS,6R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?

The InChIKey is QPNFBUARICHXGG-IBWCMCTESA-N. The full InChI is InChI=1S/C25H28O12/c1-11-16(28)8-14-15(23(32)33)10-34-24(19(11)14)37-25-22(21(31)20(30)17(9-26)35-25)36-18(29)7-4-12-2-5-13(27)6-3-12/h2-7,10,14,16-17,19-22,24-28,30-31H,1,8-9H2,(H,32,33)/b7-4-/t14-,16-,17+,19-,20+,21-,22+,24+,25-/m1/s1.

What are the key properties of (1S,4aS,6R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?

(1S,4aS,6R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 520.49 g/mol, XLogP of -0.35, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aS,6R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 162888062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).