[(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

C24H30O13 — CID 163012895

About [(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

[(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 (PubChem CID 163012895) has the molecular formula C24H30O13 and a molecular weight of 526.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 163012895
• Molecular Formula: C24H30O13
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.17
• IUPAC Name: [(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
• SMILES: O=C(C=Cc1ccc(O)cc1)O[C@H]1[C@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2[C@@](O)(CO)[C@@H]1O
• InChI: InChI=1S/C24H30O13/c25-9-14-17(29)18(30)19(31)23(35-14)37-22-16-13(7-8-34-22)20(21(32)24(16,33)10-26)36-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-33H,9-10H2/t13-,14+,16-,17+,18-,19+,20-,21+,22-,23-,24-/m0/s1
• InChIKey: CISPZGJMMIWQCY-ZYCCLALVSA-N
• XLogP: -2.67
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	8
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,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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is O=C(C=Cc1ccc(O)cc1)O[C@H]1[C@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2[C@@](O)(CO)[C@@H]1O.

What is the InChIKey of [(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?

The InChIKey is CISPZGJMMIWQCY-ZYCCLALVSA-N. The full InChI is InChI=1S/C24H30O13/c25-9-14-17(29)18(30)19(31)23(35-14)37-22-16-13(7-8-34-22)20(21(32)24(16,33)10-26)36-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,25-27,29-33H,9-10H2/t13-,14+,16-,17+,18-,19+,20-,21+,22-,23-,24-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 526.49 g/mol, XLogP of -2.67, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 163012895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).