3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propan-2-ylindol-2-one

C18H23NO4 — CID 3132851

IUPAC3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propan-2-ylindol-2-one
SMILESCC(C)N1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21
InChIInChI=1S/C18H23NO4/c1-11(2)19-14-8-6-5-7-12(14)18(22,16(19)21)13-10-23-17(3,4)9-15(13)20/h5-8,11,13,22H,9-10H2,1-4H3
InChIKeyPHAVBHADAXXCAF-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.01
Rot. Bonds2

About 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propan-2-ylindol-2-one

3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propan-2-ylindol-2-one (PubChem CID 3132851) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propan-2-ylindol-2-one.

Molecular Properties

Compound Name3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propan-2-ylindol-2-one
PubChem CID3132851
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propan-2-ylindol-2-one
SMILESCC(C)N1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21
InChIInChI=1S/C18H23NO4/c1-11(2)19-14-8-6-5-7-12(14)18(22,16(19)21)13-10-23-17(3,4)9-15(13)20/h5-8,11,13,22H,9-10H2,1-4H3
InChIKeyPHAVBHADAXXCAF-UHFFFAOYSA-N
XLogP2.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.01
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-propan-2-ylindol-2-one?
The IUPAC name of 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propan-2-ylindol-2-one (CID 3132851) is 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propan-2-ylindol-2-one.
What is the SMILES notation for 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propan-2-ylindol-2-one?
The canonical SMILES for 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propan-2-ylindol-2-one is CC(C)N1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21.
What is the InChIKey of 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propan-2-ylindol-2-one?
The InChIKey is PHAVBHADAXXCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-11(2)19-14-8-6-5-7-12(14)18(22,16(19)21)13-10-23-17(3,4)9-15(13)20/h5-8,11,13,22H,9-10H2,1-4H3.
What are the key properties of 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propan-2-ylindol-2-one?
3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-1-propan-2-ylindol-2-one has a molecular weight of 317.38 g/mol, XLogP of 2.01, 2 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-propan-2-ylindol-2-one is sourced from PubChem (CID 3132851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).