(2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione

C22H27NO4 — CID 134940141

IUPAC(2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione
SMILESCCCCC1=C(C)C(=O)[C@@](C)(CN2c3ccccc3[C@]3(O)CCO[C@@H]23)C1=O
InChIInChI=1S/C22H27NO4/c1-4-5-8-15-14(2)18(24)21(3,19(15)25)13-23-17-10-7-6-9-16(17)22(26)11-12-27-20(22)23/h6-7,9-10,20,26H,4-5,8,11-13H2,1-3H3/t20-,21-,22-/m1/s1
InChIKeyXPVQXXLKOCZMGG-YPAWHYETSA-N
MW369.46 g/mol
LogP3.11
Rot. Bonds5

About (2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione

(2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione (PubChem CID 134940141) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name(2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione
PubChem CID134940141
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione
SMILESCCCCC1=C(C)C(=O)[C@@](C)(CN2c3ccccc3[C@]3(O)CCO[C@@H]23)C1=O
InChIInChI=1S/C22H27NO4/c1-4-5-8-15-14(2)18(24)21(3,19(15)25)13-23-17-10-7-6-9-16(17)22(26)11-12-27-20(22)23/h6-7,9-10,20,26H,4-5,8,11-13H2,1-3H3/t20-,21-,22-/m1/s1
InChIKeyXPVQXXLKOCZMGG-YPAWHYETSA-N
XLogP3.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione?
The IUPAC name of (2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione (CID 134940141) is (2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for (2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione?
The canonical SMILES for (2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione is CCCCC1=C(C)C(=O)[C@@](C)(CN2c3ccccc3[C@]3(O)CCO[C@@H]23)C1=O.
What is the InChIKey of (2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione?
The InChIKey is XPVQXXLKOCZMGG-YPAWHYETSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-5-8-15-14(2)18(24)21(3,19(15)25)13-23-17-10-7-6-9-16(17)22(26)11-12-27-20(22)23/h6-7,9-10,20,26H,4-5,8,11-13H2,1-3H3/t20-,21-,22-/m1/s1.
What are the key properties of (2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione?
(2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione has a molecular weight of 369.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3aR,8bR)-8b-hydroxy-2,3a-dihydro-1H-furo[2,3-b]indol-4-yl]methyl]-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 134940141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).