(1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

C25H30O13 — CID 163015960

About (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

(1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid (PubChem CID 163015960) has the molecular formula C25H30O13 and a molecular weight of 538.50 g/mol. Its IUPAC name is (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
• PubChem CID: 163015960
• Molecular Formula: C25H30O13
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.17
• IUPAC Name: (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
• SMILES: C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)C=Cc3ccc(O)c(O)c3)[C@@H]21
• InChI: InChI=1S/C25H30O13/c1-25(34)7-6-12-13(22(32)33)10-35-23(18(12)25)38-24-21(20(31)19(30)16(9-26)36-24)37-17(29)5-3-11-2-4-14(27)15(28)8-11/h2-5,8,10,12,16,18-21,23-24,26-28,30-31,34H,6-7,9H2,1H3,(H,32,33)/t12-,16-,18-,19-,20+,21-,23+,24+,25+/m1/s1
• InChIKey: OAVWXHKJUVCZLJ-QHXUJWSHSA-N
• XLogP: -0.42
• TPSA: 212.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid (CID 163015960) is (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid.

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

The canonical SMILES for (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid is C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)C=Cc3ccc(O)c(O)c3)[C@@H]21.

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

The InChIKey is OAVWXHKJUVCZLJ-QHXUJWSHSA-N. The full InChI is InChI=1S/C25H30O13/c1-25(34)7-6-12-13(22(32)33)10-35-23(18(12)25)38-24-21(20(31)19(30)16(9-26)36-24)37-17(29)5-3-11-2-4-14(27)15(28)8-11/h2-5,8,10,12,16,18-21,23-24,26-28,30-31,34H,6-7,9H2,1H3,(H,32,33)/t12-,16-,18-,19-,20+,21-,23+,24+,25+/m1/s1.

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

(1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 538.50 g/mol, XLogP of -0.42, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 163015960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).