[(1S,5S,6R,7S)-5,6,7-trihydroxy-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-7-yl]methyl (E)-3-phenylprop-2-enoate

C24H30O12 — CID 102085421

About [(1S,5S,6R,7S)-5,6,7-trihydroxy-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-7-yl]methyl (E)-3-phenylprop-2-enoate

[(1S,5S,6R,7S)-5,6,7-trihydroxy-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-7-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 102085421) has the molecular formula C24H30O12 and a molecular weight of 510.49 g/mol. Its IUPAC name is [(1S,5S,6R,7S)-5,6,7-trihydroxy-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-7-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1S,5S,6R,7S)-5,6,7-trihydroxy-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-7-yl]methyl (E)-3-phenylprop-2-enoate
• PubChem CID: 102085421
• Molecular Formula: C24H30O12
• Molecular Weight: 510.49 g/mol
• Exact Mass: 510.17
• IUPAC Name: [(1S,5S,6R,7S)-5,6,7-trihydroxy-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-7-yl]methyl (E)-3-phenylprop-2-enoate
• SMILES: O=C(/C=C/c1ccccc1)OC[C@@]1(O)C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=CC2[C@H](O)[C@H]1O
• InChI: InChI=1S/C24H30O12/c25-10-14-18(28)19(29)20(30)23(35-14)36-22-16-13(8-9-33-22)17(27)21(31)24(16,32)11-34-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-32H,10-11H2/b7-6+/t13?,14-,16?,17+,18-,19+,20-,21-,22?,23+,24-/m1/s1
• InChIKey: NRCZKVGMFVNDIY-VGTYMYCJSA-N
• XLogP: -2.37
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7S)-5,6,7-trihydroxy-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-7-yl]methyl (E)-3-phenylprop-2-enoate?

The IUPAC name of [(1S,5S,6R,7S)-5,6,7-trihydroxy-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-7-yl]methyl (E)-3-phenylprop-2-enoate (CID 102085421) is [(1S,5S,6R,7S)-5,6,7-trihydroxy-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-7-yl]methyl (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(1S,5S,6R,7S)-5,6,7-trihydroxy-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-7-yl]methyl (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(1S,5S,6R,7S)-5,6,7-trihydroxy-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-7-yl]methyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OC[C@@]1(O)C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=CC2[C@H](O)[C@H]1O.

What is the InChIKey of [(1S,5S,6R,7S)-5,6,7-trihydroxy-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-7-yl]methyl (E)-3-phenylprop-2-enoate?

The InChIKey is NRCZKVGMFVNDIY-VGTYMYCJSA-N. The full InChI is InChI=1S/C24H30O12/c25-10-14-18(28)19(29)20(30)23(35-14)36-22-16-13(8-9-33-22)17(27)21(31)24(16,32)11-34-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-32H,10-11H2/b7-6+/t13?,14-,16?,17+,18-,19+,20-,21-,22?,23+,24-/m1/s1.

What are the key properties of [(1S,5S,6R,7S)-5,6,7-trihydroxy-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-7-yl]methyl (E)-3-phenylprop-2-enoate?

[(1S,5S,6R,7S)-5,6,7-trihydroxy-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-7-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 510.49 g/mol, XLogP of -2.37, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,6R,7S)-5,6,7-trihydroxy-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-7-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 102085421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).