6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one

C14H18O3 — CID 5320785

IUPAC6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one
SMILESCc1cc2c(c(C)c1CCO)C(=O)C(CO)C2
InChIInChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3
InChIKeyLGXRGPOUGZXSEB-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.19
Rot. Bonds3

About 6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one

6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one (PubChem CID 5320785) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one
PubChem CID5320785
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one
SMILESCc1cc2c(c(C)c1CCO)C(=O)C(CO)C2
InChIInChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3
InChIKeyLGXRGPOUGZXSEB-UHFFFAOYSA-N
XLogP1.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Pterosin B
CID 115049
(2S)-2,3-Dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-1H-inden-1-one
CID 135017
Pterosin C
CID 186209
(R)-Pterosin B
CID 5320780
Trazeolide
CID 444705
(2R,3R)-3-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
CID 21633068
(2R,3S)-Pterosin C
CID 46850077
6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
CID 5320779
3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
CID 5320782
3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one
CID 5320783
(S)-Pterosin K
CID 5320787
Pterosin Z
CID 134977

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one?
The IUPAC name of 6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one (CID 5320785) is 6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one?
The canonical SMILES for 6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one is Cc1cc2c(c(C)c1CCO)C(=O)C(CO)C2.
What is the InChIKey of 6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one?
The InChIKey is LGXRGPOUGZXSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3.
What are the key properties of 6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one?
6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one has a molecular weight of 234.29 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 5320785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).