2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid

C40H60O16 — CID 25232384

IUPAC2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
SMILESCO[C@H]1C[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](OC4CC5=CC[C@@H](OC(=O)c6ccoc6C)[C@H](CC(=O)O)[C@@]5(C)C[C@H]4O)O[C@@H]3C)C[C@@H]2OC)O[C@H](C)[C@H]1O
InChIInChI=1S/C40H60O16/c1-19-24(11-12-49-19)39(45)54-27-10-9-23-13-28(26(41)18-40(23,5)25(27)14-32(42)43)53-33-16-30(47-7)37(21(3)51-33)56-35-17-31(48-8)38(22(4)52-35)55-34-15-29(46-6)36(44)20(2)50-34/h9,11-12,20-22,25-31,33-38,41,44H,10,13-18H2,1-8H3,(H,42,43)/t20-,21-,22+,25+,26-,27-,28?,29+,30+,31+,33+,34+,35+,36-,37-,38-,40+/m1/s1
InChIKeyOFFPGIZHPBLQCH-LHLQRBORSA-N
MW796.90 g/mol
LogP3.66
Rot. Bonds13

About 2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid

2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid (PubChem CID 25232384) has the molecular formula C40H60O16 and a molecular weight of 796.90 g/mol. Its IUPAC name is 2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
PubChem CID25232384
Molecular FormulaC40H60O16
Molecular Weight796.90 g/mol
Exact Mass796.39
IUPAC Name2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
SMILESCO[C@H]1C[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](OC4CC5=CC[C@@H](OC(=O)c6ccoc6C)[C@H](CC(=O)O)[C@@]5(C)C[C@H]4O)O[C@@H]3C)C[C@@H]2OC)O[C@H](C)[C@H]1O
InChIInChI=1S/C40H60O16/c1-19-24(11-12-49-19)39(45)54-27-10-9-23-13-28(26(41)18-40(23,5)25(27)14-32(42)43)53-33-16-30(47-7)37(21(3)51-33)56-35-17-31(48-8)38(22(4)52-35)55-34-15-29(46-6)36(44)20(2)50-34/h9,11-12,20-22,25-31,33-38,41,44H,10,13-18H2,1-8H3,(H,42,43)/t20-,21-,22+,25+,26-,27-,28?,29+,30+,31+,33+,34+,35+,36-,37-,38-,40+/m1/s1
InChIKeyOFFPGIZHPBLQCH-LHLQRBORSA-N
XLogP3.66
TPSA200.27 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.90
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid (CID 25232384) is 2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid is CO[C@H]1C[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](OC4CC5=CC[C@@H](OC(=O)c6ccoc6C)[C@H](CC(=O)O)[C@@]5(C)C[C@H]4O)O[C@@H]3C)C[C@@H]2OC)O[C@H](C)[C@H]1O.
What is the InChIKey of 2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid?
The InChIKey is OFFPGIZHPBLQCH-LHLQRBORSA-N. The full InChI is InChI=1S/C40H60O16/c1-19-24(11-12-49-19)39(45)54-27-10-9-23-13-28(26(41)18-40(23,5)25(27)14-32(42)43)53-33-16-30(47-7)37(21(3)51-33)56-35-17-31(48-8)38(22(4)52-35)55-34-15-29(46-6)36(44)20(2)50-34/h9,11-12,20-22,25-31,33-38,41,44H,10,13-18H2,1-8H3,(H,42,43)/t20-,21-,22+,25+,26-,27-,28?,29+,30+,31+,33+,34+,35+,36-,37-,38-,40+/m1/s1.
What are the key properties of 2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid?
2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid has a molecular weight of 796.90 g/mol, XLogP of 3.66, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid is sourced from PubChem (CID 25232384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).