(E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one

C81H133NO31 — CID 157482639

IUPAC(E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one
SMILESCC(=O)/C=C/CCCC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O.CC(=O)/C=C/CC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O.CC(=O)CC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O.CC(=O)CC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O.CC(=O)CC[C@@H](C)O[C@@H]1OC(C)[C@H](OC(=O)c2c[nH]c3ccccc23)CC1O
InChIInChI=1S/C21H27NO6.C18H32O10.C16H28O5.C14H24O5.C12H22O5/c1-12(23)8-9-13(2)26-21-18(24)10-19(14(3)27-21)28-20(25)16-11-22-17-7-5-4-6-15(16)17;1-8(20)4-5-9(2)25-17-12(6-11(21)10(3)26-17)27-18-16(24)15(23)14(22)13(7-19)28-18;1-11(17)8-6-4-5-7-9-12(2)20-16-15(19)10-14(18)13(3)21-16;1-9(15)6-4-5-7-10(2)18-14-13(17)8-12(16)11(3)19-14;1-7(13)4-5-8(2)16-12-11(15)6-10(14)9(3)17-12/h4-7,11,13-14,18-19,21-22,24H,8-10H2,1-3H3;9-19,21-24H,4-7H2,1-3H3;6,8,12-16,18-19H,4-5,7,9-10H2,1-3H3;4,6,10-14,16-17H,5,7-8H2,1-3H3;8-12,14-15H,4-6H2,1-3H3/b;;8-6+;6-4+;/t13-,14?,18?,19-,21-;9-,10?,11-,12?,13?,14-,15+,16?,17-,18-;12-,13?,14-,15?,16-;10-,11?,12-,13?,14-;8-,9?,10-,11?,12-/m11111/s1
InChIKeyBWIJULJZPLOTLT-KPYGTTETSA-N
MW1616.93 g/mol
LogP5.15
Rot. Bonds34

About (E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one

(E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one (PubChem CID 157482639) has the molecular formula C81H133NO31 and a molecular weight of 1616.93 g/mol. Its IUPAC name is (E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one.

Molecular Properties

Compound Name(E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one
PubChem CID157482639
Molecular FormulaC81H133NO31
Molecular Weight1616.93 g/mol
Exact Mass1615.89
IUPAC Name(E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one
SMILESCC(=O)/C=C/CCCC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O.CC(=O)/C=C/CC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O.CC(=O)CC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O.CC(=O)CC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O.CC(=O)CC[C@@H](C)O[C@@H]1OC(C)[C@H](OC(=O)c2c[nH]c3ccccc23)CC1O
InChIInChI=1S/C21H27NO6.C18H32O10.C16H28O5.C14H24O5.C12H22O5/c1-12(23)8-9-13(2)26-21-18(24)10-19(14(3)27-21)28-20(25)16-11-22-17-7-5-4-6-15(16)17;1-8(20)4-5-9(2)25-17-12(6-11(21)10(3)26-17)27-18-16(24)15(23)14(22)13(7-19)28-18;1-11(17)8-6-4-5-7-9-12(2)20-16-15(19)10-14(18)13(3)21-16;1-9(15)6-4-5-7-10(2)18-14-13(17)8-12(16)11(3)19-14;1-7(13)4-5-8(2)16-12-11(15)6-10(14)9(3)17-12/h4-7,11,13-14,18-19,21-22,24H,8-10H2,1-3H3;9-19,21-24H,4-7H2,1-3H3;6,8,12-16,18-19H,4-5,7,9-10H2,1-3H3;4,6,10-14,16-17H,5,7-8H2,1-3H3;8-12,14-15H,4-6H2,1-3H3/b;;8-6+;6-4+;/t13-,14?,18?,19-,21-;9-,10?,11-,12?,13?,14-,15+,16?,17-,18-;12-,13?,14-,15?,16-;10-,11?,12-,13?,14-;8-,9?,10-,11?,12-/m11111/s1
InChIKeyBWIJULJZPLOTLT-KPYGTTETSA-N
XLogP5.15
TPSA480.96 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds34
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001616.93
LogP ≤ 55.15
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze (E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one?
The IUPAC name of (E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one (CID 157482639) is (E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one.
What is the SMILES notation for (E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one?
The canonical SMILES for (E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one is CC(=O)/C=C/CCCC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O.CC(=O)/C=C/CC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O.CC(=O)CC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O.CC(=O)CC[C@@H](C)O[C@@H]1OC(C)[C@H](O)CC1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O.CC(=O)CC[C@@H](C)O[C@@H]1OC(C)[C@H](OC(=O)c2c[nH]c3ccccc23)CC1O.
What is the InChIKey of (E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one?
The InChIKey is BWIJULJZPLOTLT-KPYGTTETSA-N. The full InChI is InChI=1S/C21H27NO6.C18H32O10.C16H28O5.C14H24O5.C12H22O5/c1-12(23)8-9-13(2)26-21-18(24)10-19(14(3)27-21)28-20(25)16-11-22-17-7-5-4-6-15(16)17;1-8(20)4-5-9(2)25-17-12(6-11(21)10(3)26-17)27-18-16(24)15(23)14(22)13(7-19)28-18;1-11(17)8-6-4-5-7-9-12(2)20-16-15(19)10-14(18)13(3)21-16;1-9(15)6-4-5-7-10(2)18-14-13(17)8-12(16)11(3)19-14;1-7(13)4-5-8(2)16-12-11(15)6-10(14)9(3)17-12/h4-7,11,13-14,18-19,21-22,24H,8-10H2,1-3H3;9-19,21-24H,4-7H2,1-3H3;6,8,12-16,18-19H,4-5,7,9-10H2,1-3H3;4,6,10-14,16-17H,5,7-8H2,1-3H3;8-12,14-15H,4-6H2,1-3H3/b;;8-6+;6-4+;/t13-,14?,18?,19-,21-;9-,10?,11-,12?,13?,14-,15+,16?,17-,18-;12-,13?,14-,15?,16-;10-,11?,12-,13?,14-;8-,9?,10-,11?,12-/m11111/s1.
What are the key properties of (E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one?
(E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one has a molecular weight of 1616.93 g/mol, XLogP of 5.15, 34 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9R)-9-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-3-en-2-one;(5R)-5-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexan-2-one;(E,7R)-7-[(2R,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-3-en-2-one;[(3R,6R)-5-hydroxy-2-methyl-6-[(2R)-5-oxohexan-2-yl]oxyoxan-3-yl] 1H-indole-3-carboxylate;(5R)-5-[(2R,5R)-5-hydroxy-6-methyl-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexan-2-one is sourced from PubChem (CID 157482639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).