[(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate

C26H34O13 — CID 162863068

About [(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 162863068) has the molecular formula C26H34O13 and a molecular weight of 554.55 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 162863068
• Molecular Formula: C26H34O13
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.20
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(C=CC(=O)OC[C@H]2O[C@@H](O[C@H]3OC=C[C@@]4(O)[C@@H]3[C@](C)(O)C[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC
• InChI: InChI=1S/C26H34O13/c1-25(32)11-17(27)26(33)8-9-36-24(22(25)26)39-23-21(31)20(30)19(29)16(38-23)12-37-18(28)7-5-13-4-6-14(34-2)15(10-13)35-3/h4-10,16-17,19-24,27,29-33H,11-12H2,1-3H3/t16-,17+,19-,20+,21-,22+,23+,24-,25-,26+/m1/s1
• InChIKey: RCKNZJXQBTVMJV-IHWYXQDQSA-N
• XLogP: -1.18
• TPSA: 193.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	6
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 [(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 162863068) is [(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OC[C@H]2O[C@@H](O[C@H]3OC=C[C@@]4(O)[C@@H]3[C@](C)(O)C[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate?

The InChIKey is RCKNZJXQBTVMJV-IHWYXQDQSA-N. The full InChI is InChI=1S/C26H34O13/c1-25(32)11-17(27)26(33)8-9-36-24(22(25)26)39-23-21(31)20(30)19(29)16(38-23)12-37-18(28)7-5-13-4-6-14(34-2)15(10-13)35-3/h4-10,16-17,19-24,27,29-33H,11-12H2,1-3H3/t16-,17+,19-,20+,21-,22+,23+,24-,25-,26+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate?

[(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 554.55 g/mol, XLogP of -1.18, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[[(1R,4aR,5S,7R,7aS)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162863068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).