methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-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-4-carboxylate

C29H36O13 — CID 102533418

About methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-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-4-carboxylate

methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-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-4-carboxylate (PubChem CID 102533418) has the molecular formula C29H36O13 and a molecular weight of 592.59 g/mol. Its IUPAC name is methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-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-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-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-4-carboxylate
• PubChem CID: 102533418
• Molecular Formula: C29H36O13
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.22
• IUPAC Name: methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-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-4-carboxylate
• SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](C(=O)/C=C/c1ccc(OC)cc1)C[C@]2(C)OC(C)=O
• InChI: InChI=1S/C29H36O13/c1-14(31)42-29(2)11-17(19(32)10-7-15-5-8-16(37-3)9-6-15)21-18(26(36)38-4)13-39-27(22(21)29)41-28-25(35)24(34)23(33)20(12-30)40-28/h5-10,13,17,20-25,27-28,30,33-35H,11-12H2,1-4H3/b10-7+/t17-,20+,21+,22+,23+,24-,25+,27-,28-,29-/m0/s1
• InChIKey: OZGDGDVBRKYZKT-MHFHHJJJSA-N
• XLogP: 0.08
• TPSA: 187.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	4
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 methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-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-4-carboxylate?

The IUPAC name of methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-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-4-carboxylate (CID 102533418) is methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-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-4-carboxylate.

What is the SMILES notation for methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-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-4-carboxylate?

The canonical SMILES for methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-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-4-carboxylate is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](C(=O)/C=C/c1ccc(OC)cc1)C[C@]2(C)OC(C)=O.

What is the InChIKey of methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-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-4-carboxylate?

The InChIKey is OZGDGDVBRKYZKT-MHFHHJJJSA-N. The full InChI is InChI=1S/C29H36O13/c1-14(31)42-29(2)11-17(19(32)10-7-15-5-8-16(37-3)9-6-15)21-18(26(36)38-4)13-39-27(22(21)29)41-28-25(35)24(34)23(33)20(12-30)40-28/h5-10,13,17,20-25,27-28,30,33-35H,11-12H2,1-4H3/b10-7+/t17-,20+,21+,22+,23+,24-,25+,27-,28-,29-/m0/s1.

What are the key properties of methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-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-4-carboxylate?

methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-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-4-carboxylate has a molecular weight of 592.59 g/mol, XLogP of 0.08, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-7-methyl-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-4-carboxylate is sourced from PubChem (CID 102533418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).