[(1S,4aR,5S,6R,7S,7aS)-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 3-(4-methoxyphenyl)prop-2-enoate

C25H32O13 — CID 162977835

About [(1S,4aR,5S,6R,7S,7aS)-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 3-(4-methoxyphenyl)prop-2-enoate

[(1S,4aR,5S,6R,7S,7aS)-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 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 162977835) has the molecular formula C25H32O13 and a molecular weight of 540.52 g/mol. Its IUPAC name is [(1S,4aR,5S,6R,7S,7aS)-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 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1S,4aR,5S,6R,7S,7aS)-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 3-(4-methoxyphenyl)prop-2-enoate
• PubChem CID: 162977835
• Molecular Formula: C25H32O13
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.18
• IUPAC Name: [(1S,4aR,5S,6R,7S,7aS)-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 3-(4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(C=CC(=O)OC[C@@]2(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@H]3[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C25H32O13/c1-34-13-5-2-12(3-6-13)4-7-16(27)36-11-25(33)17-14(18(28)22(25)32)8-9-35-23(17)38-24-21(31)20(30)19(29)15(10-26)37-24/h2-9,14-15,17-24,26,28-33H,10-11H2,1H3/t14-,15-,17-,18+,19-,20+,21-,22-,23+,24+,25-/m1/s1
• InChIKey: UHDGRSJULUZYEF-NOQVGHBWSA-N
• XLogP: -2.36
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	7
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,4aR,5S,6R,7S,7aS)-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 3-(4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(1S,4aR,5S,6R,7S,7aS)-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 3-(4-methoxyphenyl)prop-2-enoate (CID 162977835) is [(1S,4aR,5S,6R,7S,7aS)-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 3-(4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(1S,4aR,5S,6R,7S,7aS)-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 3-(4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(1S,4aR,5S,6R,7S,7aS)-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 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OC[C@@]2(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@H]3[C@H](O)[C@H]2O)cc1.

What is the InChIKey of [(1S,4aR,5S,6R,7S,7aS)-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 3-(4-methoxyphenyl)prop-2-enoate?

The InChIKey is UHDGRSJULUZYEF-NOQVGHBWSA-N. The full InChI is InChI=1S/C25H32O13/c1-34-13-5-2-12(3-6-13)4-7-16(27)36-11-25(33)17-14(18(28)22(25)32)8-9-35-23(17)38-24-21(31)20(30)19(29)15(10-26)37-24/h2-9,14-15,17-24,26,28-33H,10-11H2,1H3/t14-,15-,17-,18+,19-,20+,21-,22-,23+,24+,25-/m1/s1.

What are the key properties of [(1S,4aR,5S,6R,7S,7aS)-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 3-(4-methoxyphenyl)prop-2-enoate?

[(1S,4aR,5S,6R,7S,7aS)-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 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 540.52 g/mol, XLogP of -2.36, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aR,5S,6R,7S,7aS)-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 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162977835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).