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

C27H38O13 — CID 163051545

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

methyl (1S,4aS,6S,7R,7aR)-6-[(4S,4aR,7S,7aR)-7-methyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 163051545) has the molecular formula C27H38O13 and a molecular weight of 570.59 g/mol. Its IUPAC name is methyl (1S,4aS,6S,7R,7aR)-6-[(4S,4aR,7S,7aR)-7-methyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aS,6S,7R,7aR)-6-[(4S,4aR,7S,7aR)-7-methyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 163051545
• Molecular Formula: C27H38O13
• Molecular Weight: 570.59 g/mol
• Exact Mass: 570.23
• IUPAC Name: methyl (1S,4aS,6S,7R,7aR)-6-[(4S,4aR,7S,7aR)-7-methyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[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](C)[C@@H](OC(=O)[C@@H]3COC(=O)[C@H]4[C@H]3CC[C@@H]4C)C[C@H]12
• InChI: InChI=1S/C27H38O13/c1-10-4-5-12-14(8-36-25(34)18(10)12)24(33)38-16-6-13-15(23(32)35-3)9-37-26(19(13)11(16)2)40-27-22(31)21(30)20(29)17(7-28)39-27/h9-14,16-22,26-31H,4-8H2,1-3H3/t10-,11-,12-,13+,14+,16-,17+,18+,19-,20+,21-,22+,26-,27-/m0/s1
• InChIKey: BQMYRPGSJXGSKG-MKRRQJJHSA-N
• XLogP: -0.76
• TPSA: 187.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (1S,4aS,6S,7R,7aR)-6-[(4S,4aR,7S,7aR)-7-methyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 163051545) is methyl (1S,4aS,6S,7R,7aR)-6-[(4S,4aR,7S,7aR)-7-methyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

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

The canonical SMILES for methyl (1S,4aS,6S,7R,7aR)-6-[(4S,4aR,7S,7aR)-7-methyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[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](C)[C@@H](OC(=O)[C@@H]3COC(=O)[C@H]4[C@H]3CC[C@@H]4C)C[C@H]12.

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

The InChIKey is BQMYRPGSJXGSKG-MKRRQJJHSA-N. The full InChI is InChI=1S/C27H38O13/c1-10-4-5-12-14(8-36-25(34)18(10)12)24(33)38-16-6-13-15(23(32)35-3)9-37-26(19(13)11(16)2)40-27-22(31)21(30)20(29)17(7-28)39-27/h9-14,16-22,26-31H,4-8H2,1-3H3/t10-,11-,12-,13+,14+,16-,17+,18+,19-,20+,21-,22+,26-,27-/m0/s1.

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

methyl (1S,4aS,6S,7R,7aR)-6-[(4S,4aR,7S,7aR)-7-methyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 570.59 g/mol, XLogP of -0.76, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aS,6S,7R,7aR)-6-[(4S,4aR,7S,7aR)-7-methyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 163051545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).