[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

C51H80O25 — CID 162859091

About [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 162859091) has the molecular formula C51H80O25 and a molecular weight of 1093.18 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162859091
• Molecular Formula: C51H80O25
• Molecular Weight: 1093.18 g/mol
• Exact Mass: 1092.50
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• SMILES: COC1CC(C=CC(=O)O[C@H]2[C@H](O[C@H]3[C@H](OC4CC5C(CC(O)CC5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC4C4CCC(O)C(O)C4)O[C@H](COC(=O)C=CC4CCC(O)CC4)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)CCC1O
• InChI: InChI=1S/C51H80O25/c1-67-34-14-23(4-10-29(34)56)6-13-39(60)75-47-40(61)31(58)20-69-50(47)76-48-44(65)42(63)37(21-68-38(59)12-5-22-2-8-25(53)9-3-22)74-51(48)72-35-18-27-32(70-46(35)24-7-11-28(55)30(57)15-24)16-26(54)17-33(27)71-49-45(66)43(64)41(62)36(19-52)73-49/h5-6,12-13,22-37,40-58,61-66H,2-4,7-11,14-21H2,1H3/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,32?,33?,34?,35?,36-,37-,40+,41-,42-,43+,44+,45-,46?,47-,48-,49-,50+,51-/m1/s1
• InChIKey: HMGCYHJNSAVHLG-WYYXUAIQSA-N
• XLogP: -3.79
• TPSA: 389.43 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.18
LogP ≤ 5	-3.79
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 162859091) is [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is COC1CC(C=CC(=O)O[C@H]2[C@H](O[C@H]3[C@H](OC4CC5C(CC(O)CC5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC4C4CCC(O)C(O)C4)O[C@H](COC(=O)C=CC4CCC(O)CC4)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)CCC1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The InChIKey is HMGCYHJNSAVHLG-WYYXUAIQSA-N. The full InChI is InChI=1S/C51H80O25/c1-67-34-14-23(4-10-29(34)56)6-13-39(60)75-47-40(61)31(58)20-69-50(47)76-48-44(65)42(63)37(21-68-38(59)12-5-22-2-8-25(53)9-3-22)74-51(48)72-35-18-27-32(70-46(35)24-7-11-28(55)30(57)15-24)16-26(54)17-33(27)71-49-45(66)43(64)41(62)36(19-52)73-49/h5-6,12-13,22-37,40-58,61-66H,2-4,7-11,14-21H2,1H3/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,32?,33?,34?,35?,36-,37-,40+,41-,42-,43+,44+,45-,46?,47-,48-,49-,50+,51-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 1093.18 g/mol, XLogP of -3.79, 16 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162859091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).