[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxycyclohexyl)prop-2-enoate

C38H63O19+ — CID 163088657

About [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxycyclohexyl)prop-2-enoate

[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (PubChem CID 163088657) has the molecular formula C38H63O19+ and a molecular weight of 823.90 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• PubChem CID: 163088657
• Molecular Formula: C38H63O19+
• Molecular Weight: 823.90 g/mol
• Exact Mass: 823.40
• IUPAC Name: [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• SMILES: COC1CC(C2[OH+]C3CC(O)CC(O)C3CC2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)C=CC4CCC(O)C(O)C4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC(OC)C1O
• InChI: InChI=1S/C38H62O19/c1-15-35(57-28(43)7-5-16-4-6-20(40)22(42)8-16)32(47)34(49)37(53-15)52-14-27-30(45)31(46)33(48)38(56-27)55-26-13-19-21(41)11-18(39)12-23(19)54-36(26)17-9-24(50-2)29(44)25(10-17)51-3/h5,7,15-27,29-42,44-49H,4,6,8-14H2,1-3H3/p+1/t15-,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27+,29?,30+,31-,32-,33+,34+,35-,36?,37+,38+/m0/s1
• InChIKey: ZBXLJASUOVAALS-PQOMVSCQSA-O
• XLogP: -3.75
• TPSA: 296.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.90
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (CID 163088657) is [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is COC1CC(C2[OH+]C3CC(O)CC(O)C3CC2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)C=CC4CCC(O)C(O)C4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC(OC)C1O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

The InChIKey is ZBXLJASUOVAALS-PQOMVSCQSA-O. The full InChI is InChI=1S/C38H62O19/c1-15-35(57-28(43)7-5-16-4-6-20(40)22(42)8-16)32(47)34(49)37(53-15)52-14-27-30(45)31(46)33(48)38(56-27)55-26-13-19-21(41)11-18(39)12-23(19)54-36(26)17-9-24(50-2)29(44)25(10-17)51-3/h5,7,15-27,29-42,44-49H,4,6,8-14H2,1-3H3/p+1/t15-,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27+,29?,30+,31-,32-,33+,34+,35-,36?,37+,38+/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxycyclohexyl)prop-2-enoate has a molecular weight of 823.90 g/mol, XLogP of -3.75, 11 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 163088657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).