(E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid

C26H40O9 — CID 122179268

IUPAC(E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid
SMILESCC/C(C)=C/C(=O)OC(C(=O)[C@@H](O)[C@@]1(C)CC[C@@H](C(C)(C)/C=C/C(C)C(=O)O)O1)C(C)CC(=O)O
InChIInChI=1S/C26H40O9/c1-8-15(2)13-20(29)34-22(17(4)14-19(27)28)21(30)23(31)26(7)12-10-18(35-26)25(5,6)11-9-16(3)24(32)33/h9,11,13,16-18,22-23,31H,8,10,12,14H2,1-7H3,(H,27,28)(H,32,33)/b11-9+,15-13+/t16?,17?,18-,22?,23+,26+/m0/s1
InChIKeyOGFVGXHKWVSOCS-GTOCYKSNSA-N
MW496.60 g/mol
LogP3.54
Rot. Bonds13

About (E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid

(E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid (PubChem CID 122179268) has the molecular formula C26H40O9 and a molecular weight of 496.60 g/mol. Its IUPAC name is (E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid.

Molecular Properties

Compound Name(E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid
PubChem CID122179268
Molecular FormulaC26H40O9
Molecular Weight496.60 g/mol
Exact Mass496.27
IUPAC Name(E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid
SMILESCC/C(C)=C/C(=O)OC(C(=O)[C@@H](O)[C@@]1(C)CC[C@@H](C(C)(C)/C=C/C(C)C(=O)O)O1)C(C)CC(=O)O
InChIInChI=1S/C26H40O9/c1-8-15(2)13-20(29)34-22(17(4)14-19(27)28)21(30)23(31)26(7)12-10-18(35-26)25(5,6)11-9-16(3)24(32)33/h9,11,13,16-18,22-23,31H,8,10,12,14H2,1-7H3,(H,27,28)(H,32,33)/b11-9+,15-13+/t16?,17?,18-,22?,23+,26+/m0/s1
InChIKeyOGFVGXHKWVSOCS-GTOCYKSNSA-N
XLogP3.54
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid?
The IUPAC name of (E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid (CID 122179268) is (E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid.
What is the SMILES notation for (E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid?
The canonical SMILES for (E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid is CC/C(C)=C/C(=O)OC(C(=O)[C@@H](O)[C@@]1(C)CC[C@@H](C(C)(C)/C=C/C(C)C(=O)O)O1)C(C)CC(=O)O.
What is the InChIKey of (E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid?
The InChIKey is OGFVGXHKWVSOCS-GTOCYKSNSA-N. The full InChI is InChI=1S/C26H40O9/c1-8-15(2)13-20(29)34-22(17(4)14-19(27)28)21(30)23(31)26(7)12-10-18(35-26)25(5,6)11-9-16(3)24(32)33/h9,11,13,16-18,22-23,31H,8,10,12,14H2,1-7H3,(H,27,28)(H,32,33)/b11-9+,15-13+/t16?,17?,18-,22?,23+,26+/m0/s1.
What are the key properties of (E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid?
(E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid has a molecular weight of 496.60 g/mol, XLogP of 3.54, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(2S,5R)-5-[(1S)-5-carboxy-1-hydroxy-4-methyl-3-[(E)-3-methylpent-2-enoyl]oxy-2-oxopentyl]-5-methyloxolan-2-yl]-2,5-dimethylhex-3-enoic acid is sourced from PubChem (CID 122179268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).