(3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one

C13H16O2 — CID 102513355

IUPAC(3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one
SMILESC[C@@H](O)CC(=O)[C@@H]1CCc2ccccc21
InChIInChI=1S/C13H16O2/c1-9(14)8-13(15)12-7-6-10-4-2-3-5-11(10)12/h2-5,9,12,14H,6-8H2,1H3/t9-,12-/m1/s1
InChIKeyMPQQSYGEYDLEIU-BXKDBHETSA-N
MW204.27 g/mol
LogP2.06
Rot. Bonds3

About (3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one

(3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one (PubChem CID 102513355) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one.

Molecular Properties

Compound Name(3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one
PubChem CID102513355
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one
SMILESC[C@@H](O)CC(=O)[C@@H]1CCc2ccccc21
InChIInChI=1S/C13H16O2/c1-9(14)8-13(15)12-7-6-10-4-2-3-5-11(10)12/h2-5,9,12,14H,6-8H2,1H3/t9-,12-/m1/s1
InChIKeyMPQQSYGEYDLEIU-BXKDBHETSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
(R)-Pterosin B
CID 5320780
2-Indancarboxylic Acid
CID 575777
6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
CID 5320779
1-Indanacetic acid
CID 96501
2-(2,3-dihydro-1H-inden-2-yl)acetic Acid
CID 5174955
Methyl 2-oxo-1-indanecarboxylate
CID 10888732
5-Hydroxy-1-phenyldecan-3-one
CID 57397938
5-Hydroxy-1-phenyldodecan-3-one
CID 137432120
(S)-2,3-Dihydro-6-(2-hydroxyethyl)-2-hydroxymethyl-5,7-dimethyl-1H-inden-1-one
CID 5320785
1-(3,4-Dimethylphenyl)-5-hydroxyoctan-3-one
CID 156010171

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one?
The IUPAC name of (3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one (CID 102513355) is (3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one.
What is the SMILES notation for (3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one?
The canonical SMILES for (3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one is C[C@@H](O)CC(=O)[C@@H]1CCc2ccccc21.
What is the InChIKey of (3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one?
The InChIKey is MPQQSYGEYDLEIU-BXKDBHETSA-N. The full InChI is InChI=1S/C13H16O2/c1-9(14)8-13(15)12-7-6-10-4-2-3-5-11(10)12/h2-5,9,12,14H,6-8H2,1H3/t9-,12-/m1/s1.
What are the key properties of (3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one?
(3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxybutan-1-one is sourced from PubChem (CID 102513355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).