3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one

C17H21NO4 — CID 2888291

IUPAC3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one
SMILESCc1ccc2c(c1)C(O)(C1COC(C)(C)CC1=O)C(=O)N2C
InChIInChI=1S/C17H21NO4/c1-10-5-6-13-11(7-10)17(21,15(20)18(13)4)12-9-22-16(2,3)8-14(12)19/h5-7,12,21H,8-9H2,1-4H3
InChIKeyGJFGOBJQPAQOSR-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.54
Rot. Bonds1

About 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one

3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one (PubChem CID 2888291) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one.

Molecular Properties

Compound Name3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one
PubChem CID2888291
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one
SMILESCc1ccc2c(c1)C(O)(C1COC(C)(C)CC1=O)C(=O)N2C
InChIInChI=1S/C17H21NO4/c1-10-5-6-13-11(7-10)17(21,15(20)18(13)4)12-9-22-16(2,3)8-14(12)19/h5-7,12,21H,8-9H2,1-4H3
InChIKeyGJFGOBJQPAQOSR-UHFFFAOYSA-N
XLogP1.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one?
The IUPAC name of 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one (CID 2888291) is 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one.
What is the SMILES notation for 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one?
The canonical SMILES for 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one is Cc1ccc2c(c1)C(O)(C1COC(C)(C)CC1=O)C(=O)N2C.
What is the InChIKey of 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one?
The InChIKey is GJFGOBJQPAQOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-10-5-6-13-11(7-10)17(21,15(20)18(13)4)12-9-22-16(2,3)8-14(12)19/h5-7,12,21H,8-9H2,1-4H3.
What are the key properties of 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one?
3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one has a molecular weight of 303.36 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1,5-dimethylindol-2-one is sourced from PubChem (CID 2888291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).