(1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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

C28H34O14 — CID 118737342

About (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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

(1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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 (PubChem CID 118737342) has the molecular formula C28H34O14 and a molecular weight of 594.57 g/mol. Its IUPAC name is (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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.

Molecular Properties

• Compound Name: (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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
• PubChem CID: 118737342
• Molecular Formula: C28H34O14
• Molecular Weight: 594.57 g/mol
• Exact Mass: 594.19
• IUPAC Name: (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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
• SMILES: COc1ccc(/C=C/C(=O)O[C@@H]2C[C@](C)(OC(C)=O)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C(C(=O)O)[C@H]32)cc1
• InChI: InChI=1S/C28H34O14/c1-13(30)42-28(2)10-17(39-19(31)9-6-14-4-7-15(37-3)8-5-14)20-16(25(35)36)12-38-26(21(20)28)41-27-24(34)23(33)22(32)18(11-29)40-27/h4-9,12,17-18,20-24,26-27,29,32-34H,10-11H2,1-3H3,(H,35,36)/b9-6+/t17-,18-,20+,21-,22-,23+,24-,26+,27+,28+/m1/s1
• InChIKey: NCEXCDQSKZHSRB-PSVLUTBBSA-N
• XLogP: -0.28
• TPSA: 207.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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?

The IUPAC name of (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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 118737342) is (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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.

What is the SMILES notation for (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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?

The canonical SMILES for (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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 is COc1ccc(/C=C/C(=O)O[C@@H]2C[C@](C)(OC(C)=O)[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C(C(=O)O)[C@H]32)cc1.

What is the InChIKey of (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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?

The InChIKey is NCEXCDQSKZHSRB-PSVLUTBBSA-N. The full InChI is InChI=1S/C28H34O14/c1-13(30)42-28(2)10-17(39-19(31)9-6-14-4-7-15(37-3)8-5-14)20-16(25(35)36)12-38-26(21(20)28)41-27-24(34)23(33)22(32)18(11-29)40-27/h4-9,12,17-18,20-24,26-27,29,32-34H,10-11H2,1-3H3,(H,35,36)/b9-6+/t17-,18-,20+,21-,22-,23+,24-,26+,27+,28+/m1/s1.

What are the key properties of (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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?

(1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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 has a molecular weight of 594.57 g/mol, XLogP of -0.28, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-7-methyl-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 is sourced from PubChem (CID 118737342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).