3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one

C16H19NO4 — CID 2941584

IUPAC3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one
SMILESCN1C(=O)C(O)(C2OC(C)(C)CCC2=O)c2ccccc21
InChIInChI=1S/C16H19NO4/c1-15(2)9-8-12(18)13(21-15)16(20)10-6-4-5-7-11(10)17(3)14(16)19/h4-7,13,20H,8-9H2,1-3H3
InChIKeyUVRGVJWZJKOFOQ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.38
Rot. Bonds1

About 3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one

3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one (PubChem CID 2941584) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one.

Molecular Properties

Compound Name3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one
PubChem CID2941584
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one
SMILESCN1C(=O)C(O)(C2OC(C)(C)CCC2=O)c2ccccc21
InChIInChI=1S/C16H19NO4/c1-15(2)9-8-12(18)13(21-15)16(20)10-6-4-5-7-11(10)17(3)14(16)19/h4-7,13,20H,8-9H2,1-3H3
InChIKeyUVRGVJWZJKOFOQ-UHFFFAOYSA-N
XLogP1.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.38
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-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one?
The IUPAC name of 3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one (CID 2941584) is 3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one.
What is the SMILES notation for 3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one?
The canonical SMILES for 3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one is CN1C(=O)C(O)(C2OC(C)(C)CCC2=O)c2ccccc21.
What is the InChIKey of 3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one?
The InChIKey is UVRGVJWZJKOFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-15(2)9-8-12(18)13(21-15)16(20)10-6-4-5-7-11(10)17(3)14(16)19/h4-7,13,20H,8-9H2,1-3H3.
What are the key properties of 3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one?
3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one has a molecular weight of 289.33 g/mol, XLogP of 1.38, 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-3-oxooxan-2-yl)-3-hydroxy-1-methylindol-2-one is sourced from PubChem (CID 2941584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).