2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid

C26H29NO5 — CID 11618945

IUPAC2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OCC(=O)O)ccc4n3)[C@H]12
InChIInChI=1S/C26H29NO5/c1-15-25-21(20-5-3-2-4-16(20)13-22(25)26(30)32-15)10-8-18-7-6-17-12-19(31-14-24(28)29)9-11-23(17)27-18/h6-12,15-16,20-22,25H,2-5,13-14H2,1H3,(H,28,29)/b10-8+/t15-,16+,20-,21+,22-,25+/m1/s1
InChIKeyCETIIUKXFMSWEH-GGKDEEGVSA-N
MW435.52 g/mol
LogP4.72
Rot. Bonds5

About 2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid

2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid (PubChem CID 11618945) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid
PubChem CID11618945
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid
SMILESC[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OCC(=O)O)ccc4n3)[C@H]12
InChIInChI=1S/C26H29NO5/c1-15-25-21(20-5-3-2-4-16(20)13-22(25)26(30)32-15)10-8-18-7-6-17-12-19(31-14-24(28)29)9-11-23(17)27-18/h6-12,15-16,20-22,25H,2-5,13-14H2,1H3,(H,28,29)/b10-8+/t15-,16+,20-,21+,22-,25+/m1/s1
InChIKeyCETIIUKXFMSWEH-GGKDEEGVSA-N
XLogP4.72
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid?
The IUPAC name of 2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid (CID 11618945) is 2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid?
The canonical SMILES for 2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid is C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OCC(=O)O)ccc4n3)[C@H]12.
What is the InChIKey of 2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid?
The InChIKey is CETIIUKXFMSWEH-GGKDEEGVSA-N. The full InChI is InChI=1S/C26H29NO5/c1-15-25-21(20-5-3-2-4-16(20)13-22(25)26(30)32-15)10-8-18-7-6-17-12-19(31-14-24(28)29)9-11-23(17)27-18/h6-12,15-16,20-22,25H,2-5,13-14H2,1H3,(H,28,29)/b10-8+/t15-,16+,20-,21+,22-,25+/m1/s1.
What are the key properties of 2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid?
2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid has a molecular weight of 435.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]quinolin-6-yl]oxyacetic acid is sourced from PubChem (CID 11618945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).