methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate

C27H36O13 — CID 163069224

About methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate

methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 163069224) has the molecular formula C27H36O13 and a molecular weight of 568.57 g/mol. Its IUPAC name is methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate
• PubChem CID: 163069224
• Molecular Formula: C27H36O13
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.22
• IUPAC Name: methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate
• SMILES: COC(=O)C1=C(O)CC[C@@H]2[C@@]1(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@@]1(O)C(=O)O[C@H](c3ccoc3)C[C@@]21C
• InChI: InChI=1S/C27H36O13/c1-25-8-14(12-6-7-37-11-12)39-24(34)27(25,35)9-17(40-23-21(32)20(31)19(30)15(10-28)38-23)26(2)16(25)5-4-13(29)18(26)22(33)36-3/h6-7,11,14-17,19-21,23,28-32,35H,4-5,8-10H2,1-3H3/t14-,15+,16-,17-,19+,20-,21+,23-,25-,26-,27+/m0/s1
• InChIKey: RJIRCPPTBKBBJW-JGFRRLENSA-N
• XLogP: -0.00
• TPSA: 205.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate?

The IUPAC name of methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate (CID 163069224) is methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate.

What is the SMILES notation for methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate?

The canonical SMILES for methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate is COC(=O)C1=C(O)CC[C@@H]2[C@@]1(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@@]1(O)C(=O)O[C@H](c3ccoc3)C[C@@]21C.

What is the InChIKey of methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate?

The InChIKey is RJIRCPPTBKBBJW-JGFRRLENSA-N. The full InChI is InChI=1S/C27H36O13/c1-25-8-14(12-6-7-37-11-12)39-24(34)27(25,35)9-17(40-23-21(32)20(31)19(30)15(10-28)38-23)26(2)16(25)5-4-13(29)18(26)22(33)36-3/h6-7,11,14-17,19-21,23,28-32,35H,4-5,8-10H2,1-3H3/t14-,15+,16-,17-,19+,20-,21+,23-,25-,26-,27+/m0/s1.

What are the key properties of methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate?

methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 568.57 g/mol, XLogP of -0.00, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 163069224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).