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

C26H34O12 — CID 10392456

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

methyl (2S,4aR,8R,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate (PubChem CID 10392456) has the molecular formula C26H34O12 and a molecular weight of 538.55 g/mol. Its IUPAC name is methyl (2S,4aR,8R,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4aR,8R,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
• PubChem CID: 10392456
• Molecular Formula: C26H34O12
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.21
• IUPAC Name: methyl (2S,4aR,8R,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
• SMILES: COC(=O)C1=C2CC[C@]3(O)C(=O)O[C@H](c4ccoc4)C[C@@]3(C)[C@@H]2CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C26H34O12/c1-25-9-16(12-6-8-35-11-12)38-24(32)26(25,33)7-5-13-14(25)3-4-15(18(13)22(31)34-2)36-23-21(30)20(29)19(28)17(10-27)37-23/h6,8,11,14-17,19-21,23,27-30,33H,3-5,7,9-10H2,1-2H3/t14-,15-,16+,17-,19-,20+,21-,23-,25+,26+/m1/s1
• InChIKey: PJUCEKJGSOHWRS-SKQMMILSSA-N
• XLogP: -0.14
• TPSA: 185.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of methyl (2S,4aR,8R,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate (CID 10392456) is methyl (2S,4aR,8R,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate.

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

The canonical SMILES for methyl (2S,4aR,8R,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate is COC(=O)C1=C2CC[C@]3(O)C(=O)O[C@H](c4ccoc4)C[C@@]3(C)[C@@H]2CC[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is PJUCEKJGSOHWRS-SKQMMILSSA-N. The full InChI is InChI=1S/C26H34O12/c1-25-9-16(12-6-8-35-11-12)38-24(32)26(25,33)7-5-13-14(25)3-4-15(18(13)22(31)34-2)36-23-21(30)20(29)19(28)17(10-27)37-23/h6,8,11,14-17,19-21,23,27-30,33H,3-5,7,9-10H2,1-2H3/t14-,15-,16+,17-,19-,20+,21-,23-,25+,26+/m1/s1.

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

methyl (2S,4aR,8R,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate has a molecular weight of 538.55 g/mol, XLogP of -0.14, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4aR,8R,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 10392456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).