(3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one

C20H26N2O4 — CID 98299173

IUPAC(3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one
SMILESCc1ccc2c(c1C)NC(=O)[C@@H]2CC(=O)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H26N2O4/c1-10-3-4-14-15(20(26)21-19(14)11(10)2)7-18(25)22-8-12-5-16(23)17(24)6-13(12)9-22/h3-4,12-13,15-17,23-24H,5-9H2,1-2H3,(H,21,26)/t12-,13+,15-,16+,17-/m1/s1
InChIKeyHZFTXLACHOWKNE-PEHHYFEISA-N
MW358.44 g/mol
LogP1.32
Rot. Bonds2

About (3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one

(3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one (PubChem CID 98299173) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one
PubChem CID98299173
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one
SMILESCc1ccc2c(c1C)NC(=O)[C@@H]2CC(=O)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H26N2O4/c1-10-3-4-14-15(20(26)21-19(14)11(10)2)7-18(25)22-8-12-5-16(23)17(24)6-13(12)9-22/h3-4,12-13,15-17,23-24H,5-9H2,1-2H3,(H,21,26)/t12-,13+,15-,16+,17-/m1/s1
InChIKeyHZFTXLACHOWKNE-PEHHYFEISA-N
XLogP1.32
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one?
The IUPAC name of (3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one (CID 98299173) is (3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one.
What is the SMILES notation for (3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one?
The canonical SMILES for (3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one is Cc1ccc2c(c1C)NC(=O)[C@@H]2CC(=O)N1C[C@H]2C[C@H](O)[C@H](O)C[C@H]2C1.
What is the InChIKey of (3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one?
The InChIKey is HZFTXLACHOWKNE-PEHHYFEISA-N. The full InChI is InChI=1S/C20H26N2O4/c1-10-3-4-14-15(20(26)21-19(14)11(10)2)7-18(25)22-8-12-5-16(23)17(24)6-13(12)9-22/h3-4,12-13,15-17,23-24H,5-9H2,1-2H3,(H,21,26)/t12-,13+,15-,16+,17-/m1/s1.
What are the key properties of (3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one?
(3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one has a molecular weight of 358.44 g/mol, XLogP of 1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-6,7-dimethyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 98299173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).