[(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

C26H32O13 — CID 163045555

About [(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

[(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163045555) has the molecular formula C26H32O13 and a molecular weight of 552.53 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163045555
• Molecular Formula: C26H32O13
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.18
• IUPAC Name: [(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC(=O)O[C@@]1(C)C[C@@H](O)[C@@]2(O)C=CO[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](OC(=O)/C=C\c4ccc(O)cc4)[C@H]3O)[C@@H]21
• InChI: InChI=1S/C26H32O13/c1-13(28)39-25(2)11-17(30)26(34)9-10-35-24(22(25)26)38-23-20(33)21(19(32)16(12-27)36-23)37-18(31)8-5-14-3-6-15(29)7-4-14/h3-10,16-17,19-24,27,29-30,32-34H,11-12H2,1-2H3/b8-5-/t16-,17+,19+,20+,21-,22+,23-,24-,25-,26-/m0/s1
• InChIKey: LHTQMLIHNMPGFV-AOQVALTKSA-N
• XLogP: -0.92
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	-0.92
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 [(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate (CID 163045555) is [(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate is CC(=O)O[C@@]1(C)C[C@@H](O)[C@@]2(O)C=CO[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](OC(=O)/C=C\c4ccc(O)cc4)[C@H]3O)[C@@H]21.

What is the InChIKey of [(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is LHTQMLIHNMPGFV-AOQVALTKSA-N. The full InChI is InChI=1S/C26H32O13/c1-13(28)39-25(2)11-17(30)26(34)9-10-35-24(22(25)26)38-23-20(33)21(19(32)16(12-27)36-23)37-18(31)8-5-14-3-6-15(29)7-4-14/h3-10,16-17,19-24,27,29-30,32-34H,11-12H2,1-2H3/b8-5-/t16-,17+,19+,20+,21-,22+,23-,24-,25-,26-/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate?

[(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 552.53 g/mol, XLogP of -0.92, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6S)-2-[[(1S,4aR,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163045555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).