methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C27H38O14 — CID 57347058

About methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 57347058) has the molecular formula C27H38O14 and a molecular weight of 586.59 g/mol. Its IUPAC name is methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 57347058
• Molecular Formula: C27H38O14
• Molecular Weight: 586.59 g/mol
• Exact Mass: 586.23
• IUPAC Name: methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• SMILES: C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O[C@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](O)[C@H]3[C@H]2C)[C@H]1CCO
• InChI: InChI=1S/C27H38O14/c1-4-12-13(5-6-28)15(10-38-26(12)41-27-22(32)21(31)20(30)18(8-29)40-27)24(34)39-17-7-14-16(23(33)36-3)9-37-25(35)19(14)11(17)2/h4,9-14,17-22,25-32,35H,1,5-8H2,2-3H3/t11-,12-,13-,14+,17-,18+,19-,20-,21-,22+,25+,26-,27-/m0/s1
• InChIKey: MXXRZVWQIBOVFZ-FPUGRXEOSA-N
• XLogP: -1.57
• TPSA: 210.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.59
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

The IUPAC name of methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 57347058) is methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

What is the SMILES notation for methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

The canonical SMILES for methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O[C@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](O)[C@H]3[C@H]2C)[C@H]1CCO.

What is the InChIKey of methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

The InChIKey is MXXRZVWQIBOVFZ-FPUGRXEOSA-N. The full InChI is InChI=1S/C27H38O14/c1-4-12-13(5-6-28)15(10-38-26(12)41-27-22(32)21(31)20(30)18(8-29)40-27)24(34)39-17-7-14-16(23(33)36-3)9-37-25(35)19(14)11(17)2/h4,9-14,17-22,25-32,35H,1,5-8H2,2-3H3/t11-,12-,13-,14+,17-,18+,19-,20-,21-,22+,25+,26-,27-/m0/s1.

What are the key properties of methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?

methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 586.59 g/mol, XLogP of -1.57, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,4aS,6S,7R,7aR)-6-[(2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 57347058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).