3-[(3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

C40H54O19 — CID 131801347

About 3-[(3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

3-[(3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (PubChem CID 131801347) has the molecular formula C40H54O19 and a molecular weight of 838.85 g/mol. Its IUPAC name is 3-[(3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 3-[(3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• PubChem CID: 131801347
• Molecular Formula: C40H54O19
• Molecular Weight: 838.85 g/mol
• Exact Mass: 838.33
• IUPAC Name: 3-[(3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• SMILES: COc1ccc(C2Oc3c(CC=C(C)C)c(OC4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C(=O)C2OC2O[C@H](C)[C@@H](O)[C@H](O[C@@H]3CC(CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)cc1
• InChI: InChI=1S/C40H54O19/c1-15(2)5-10-20-22(56-39-33(51)32(50)29(47)24(14-42)57-39)12-21(43)25-30(48)38(35(58-36(20)25)17-6-8-19(53-4)9-7-17)59-40-34(52)37(26(44)16(3)54-40)55-23-11-18(13-41)27(45)31(49)28(23)46/h5-9,12,16,18,23-24,26-29,31-35,37-47,49-52H,10-11,13-14H2,1-4H3/t16-,18?,23-,24?,26-,27-,28+,29-,31+,32+,33-,34+,35?,37+,38?,39?,40?/m1/s1
• InChIKey: RJHIDMCECRVFEA-BRFGZSTOSA-N
• XLogP: -1.89
• TPSA: 304.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.85
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?

The IUPAC name of 3-[(3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (CID 131801347) is 3-[(3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

What is the SMILES notation for 3-[(3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?

The canonical SMILES for 3-[(3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is COc1ccc(C2Oc3c(CC=C(C)C)c(OC4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C(=O)C2OC2O[C@H](C)[C@@H](O)[C@H](O[C@@H]3CC(CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)cc1.

What is the InChIKey of 3-[(3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?

The InChIKey is RJHIDMCECRVFEA-BRFGZSTOSA-N. The full InChI is InChI=1S/C40H54O19/c1-15(2)5-10-20-22(56-39-33(51)32(50)29(47)24(14-42)57-39)12-21(43)25-30(48)38(35(58-36(20)25)17-6-8-19(53-4)9-7-17)59-40-34(52)37(26(44)16(3)54-40)55-23-11-18(13-41)27(45)31(49)28(23)46/h5-9,12,16,18,23-24,26-29,31-35,37-47,49-52H,10-11,13-14H2,1-4H3/t16-,18?,23-,24?,26-,27-,28+,29-,31+,32+,33-,34+,35?,37+,38?,39?,40?/m1/s1.

What are the key properties of 3-[(3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?

3-[(3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one has a molecular weight of 838.85 g/mol, XLogP of -1.89, 12 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 131801347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).