2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid

C40H64O11 — CID 162846100

IUPAC2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
SMILESC=C[C@]1(C)CC[C@H]2[C@](C)(CC(=O)O)[C@@H](C(C)(C)C(=O)OC[C@@H](O)[C@@]3(C)CC[C@H]4[C@](C)(CC(=O)O)[C@@H](C(C)(C)C(=O)O)CC[C@]4(C)O3)CC[C@]2(C)O1
InChIInChI=1S/C40H64O11/c1-12-35(6)17-13-26-37(8,22-30(44)45)25(15-18-38(26,9)50-35)34(4,5)32(48)49-23-28(41)40(11)20-16-27-36(7,21-29(42)43)24(33(2,3)31(46)47)14-19-39(27,10)51-40/h12,24-28,41H,1,13-23H2,2-11H3,(H,42,43)(H,44,45)(H,46,47)/t24-,25-,26+,27+,28-,35-,36-,37-,38+,39+,40-/m1/s1
InChIKeyKMXLRHXOEPGTOP-WTYOBFIMSA-N
MW720.94 g/mol
LogP6.88
Rot. Bonds12

About 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid

2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid (PubChem CID 162846100) has the molecular formula C40H64O11 and a molecular weight of 720.94 g/mol. Its IUPAC name is 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
PubChem CID162846100
Molecular FormulaC40H64O11
Molecular Weight720.94 g/mol
Exact Mass720.44
IUPAC Name2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
SMILESC=C[C@]1(C)CC[C@H]2[C@](C)(CC(=O)O)[C@@H](C(C)(C)C(=O)OC[C@@H](O)[C@@]3(C)CC[C@H]4[C@](C)(CC(=O)O)[C@@H](C(C)(C)C(=O)O)CC[C@]4(C)O3)CC[C@]2(C)O1
InChIInChI=1S/C40H64O11/c1-12-35(6)17-13-26-37(8,22-30(44)45)25(15-18-38(26,9)50-35)34(4,5)32(48)49-23-28(41)40(11)20-16-27-36(7,21-29(42)43)24(33(2,3)31(46)47)14-19-39(27,10)51-40/h12,24-28,41H,1,13-23H2,2-11H3,(H,42,43)(H,44,45)(H,46,47)/t24-,25-,26+,27+,28-,35-,36-,37-,38+,39+,40-/m1/s1
InChIKeyKMXLRHXOEPGTOP-WTYOBFIMSA-N
XLogP6.88
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.94
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid (CID 162846100) is 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid is C=C[C@]1(C)CC[C@H]2[C@](C)(CC(=O)O)[C@@H](C(C)(C)C(=O)OC[C@@H](O)[C@@]3(C)CC[C@H]4[C@](C)(CC(=O)O)[C@@H](C(C)(C)C(=O)O)CC[C@]4(C)O3)CC[C@]2(C)O1.
What is the InChIKey of 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
The InChIKey is KMXLRHXOEPGTOP-WTYOBFIMSA-N. The full InChI is InChI=1S/C40H64O11/c1-12-35(6)17-13-26-37(8,22-30(44)45)25(15-18-38(26,9)50-35)34(4,5)32(48)49-23-28(41)40(11)20-16-27-36(7,21-29(42)43)24(33(2,3)31(46)47)14-19-39(27,10)51-40/h12,24-28,41H,1,13-23H2,2-11H3,(H,42,43)(H,44,45)(H,46,47)/t24-,25-,26+,27+,28-,35-,36-,37-,38+,39+,40-/m1/s1.
What are the key properties of 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid?
2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid has a molecular weight of 720.94 g/mol, XLogP of 6.88, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2S,4aS,5R,6S,8aS)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 162846100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).