[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-fluorocyclohexyl)prop-2-enoate

C41H65FO21 — CID 162805617

About [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-fluorocyclohexyl)prop-2-enoate

[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-fluorocyclohexyl)prop-2-enoate (PubChem CID 162805617) has the molecular formula C41H65FO21 and a molecular weight of 912.95 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-fluorocyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-fluorocyclohexyl)prop-2-enoate
• PubChem CID: 162805617
• Molecular Formula: C41H65FO21
• Molecular Weight: 912.95 g/mol
• Exact Mass: 912.40
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-fluorocyclohexyl)prop-2-enoate
• SMILES: O=C(C=CC1CCC(F)CC1)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CC4C(O)CC(O)CC4OC3C3CCC(O)C(O)C3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C41H65FO21/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h3,8,16-28,30-41,43-47,49-55H,1-2,4-7,9-15H2/t16?,17?,18?,19?,20?,21?,22?,23?,24-,25?,26?,27-,28-,30+,31-,32+,33+,34+,35-,36-,37?,38-,39-,40+,41-/m1/s1
• InChIKey: DPBIHBIGPIXYHK-MYCGYWNFSA-N
• XLogP: -4.09
• TPSA: 333.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.95
LogP ≤ 5	-4.09
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

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-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-fluorocyclohexyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-fluorocyclohexyl)prop-2-enoate (CID 162805617) is [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-fluorocyclohexyl)prop-2-enoate.

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

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-fluorocyclohexyl)prop-2-enoate is O=C(C=CC1CCC(F)CC1)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CC4C(O)CC(O)CC4OC3C3CCC(O)C(O)C3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is DPBIHBIGPIXYHK-MYCGYWNFSA-N. The full InChI is InChI=1S/C41H65FO21/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h3,8,16-28,30-41,43-47,49-55H,1-2,4-7,9-15H2/t16?,17?,18?,19?,20?,21?,22?,23?,24-,25?,26?,27-,28-,30+,31-,32+,33+,34+,35-,36-,37?,38-,39-,40+,41-/m1/s1.

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

[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-fluorocyclohexyl)prop-2-enoate has a molecular weight of 912.95 g/mol, XLogP of -4.09, 12 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-fluorocyclohexyl)prop-2-enoate is sourced from PubChem (CID 162805617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).