(E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid

C23H29NO7 — CID 163442100

IUPAC(E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid
SMILESCC1O[C@@H](OCCCCC/C=C/C(=O)O)C(O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C23H29NO7/c1-15-20(31-22(28)17-14-24-18-10-7-6-9-16(17)18)13-19(25)23(30-15)29-12-8-4-2-3-5-11-21(26)27/h5-7,9-11,14-15,19-20,23-25H,2-4,8,12-13H2,1H3,(H,26,27)/b11-5+/t15?,19?,20-,23-/m1/s1
InChIKeyAZKAYEKCXPLQKN-OZPCDKPBSA-N
MW431.49 g/mol
LogP3.41
Rot. Bonds10

About (E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid

(E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid (PubChem CID 163442100) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is (E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid.

Molecular Properties

Compound Name(E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid
PubChem CID163442100
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name(E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid
SMILESCC1O[C@@H](OCCCCC/C=C/C(=O)O)C(O)C[C@H]1OC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C23H29NO7/c1-15-20(31-22(28)17-14-24-18-10-7-6-9-16(17)18)13-19(25)23(30-15)29-12-8-4-2-3-5-11-21(26)27/h5-7,9-11,14-15,19-20,23-25H,2-4,8,12-13H2,1H3,(H,26,27)/b11-5+/t15?,19?,20-,23-/m1/s1
InChIKeyAZKAYEKCXPLQKN-OZPCDKPBSA-N
XLogP3.41
TPSA118.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-8-[(3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxyoct-2-enoic acid
CID 144528432
[(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate
CID 164829804
(E)-1-(1H-indol-3-yl)dec-2-en-1-one
CID 22400542
(E)-1-(1H-indol-3-yl)non-2-en-1-one
CID 22400476
16-(3,5-dihydroxy-6-methyloxan-2-yl)oxyheptadec-2-enoic acid
CID 162822049
[(1R,5S,6R)-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1H-indole-3-carboxylate
CID 23376538
1-azatricyclo[3.3.1.13,7]decan-4-yl 1H-indole-3-carboxylate
CID 25050290
19-(3,5-dihydroxy-6-methyloxan-2-yl)oxynonadecanoic acid
CID 162822019
10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid
CID 163015649
[8-(1,1-dideuterioethyl)-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 89080474
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
[(3S,7R,10R)-10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate
CID 91617591

Frequently Asked Questions

What is the IUPAC name of (E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid?
The IUPAC name of (E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid (CID 163442100) is (E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid.
What is the SMILES notation for (E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid?
The canonical SMILES for (E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid is CC1O[C@@H](OCCCCC/C=C/C(=O)O)C(O)C[C@H]1OC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid?
The InChIKey is AZKAYEKCXPLQKN-OZPCDKPBSA-N. The full InChI is InChI=1S/C23H29NO7/c1-15-20(31-22(28)17-14-24-18-10-7-6-9-16(17)18)13-19(25)23(30-15)29-12-8-4-2-3-5-11-21(26)27/h5-7,9-11,14-15,19-20,23-25H,2-4,8,12-13H2,1H3,(H,26,27)/b11-5+/t15?,19?,20-,23-/m1/s1.
What are the key properties of (E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid?
(E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid has a molecular weight of 431.49 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-[(2R,5R)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoct-2-enoic acid is sourced from PubChem (CID 163442100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).