(2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one

C14H18O2 — CID 102574391

IUPAC(2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one
SMILESC[C@H](C(=O)[C@@H]1CCc2ccccc21)[C@@H](C)O
InChIInChI=1S/C14H18O2/c1-9(10(2)15)14(16)13-8-7-11-5-3-4-6-12(11)13/h3-6,9-10,13,15H,7-8H2,1-2H3/t9-,10+,13+/m0/s1
InChIKeyKCAKBMHSRAENGW-OPQQBVKSSA-N
MW218.30 g/mol
LogP2.30
Rot. Bonds3

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

(2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one (PubChem CID 102574391) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one.

Molecular Properties

Compound Name(2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one
PubChem CID102574391
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one
SMILESC[C@H](C(=O)[C@@H]1CCc2ccccc21)[C@@H](C)O
InChIInChI=1S/C14H18O2/c1-9(10(2)15)14(16)13-8-7-11-5-3-4-6-12(11)13/h3-6,9-10,13,15H,7-8H2,1-2H3/t9-,10+,13+/m0/s1
InChIKeyKCAKBMHSRAENGW-OPQQBVKSSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one with MolForge

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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 (2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one?
The IUPAC name of (2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one (CID 102574391) is (2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one.
What is the SMILES notation for (2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one?
The canonical SMILES for (2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one is C[C@H](C(=O)[C@@H]1CCc2ccccc21)[C@@H](C)O.
What is the InChIKey of (2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one?
The InChIKey is KCAKBMHSRAENGW-OPQQBVKSSA-N. The full InChI is InChI=1S/C14H18O2/c1-9(10(2)15)14(16)13-8-7-11-5-3-4-6-12(11)13/h3-6,9-10,13,15H,7-8H2,1-2H3/t9-,10+,13+/m0/s1.
What are the key properties of (2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one?
(2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-hydroxy-2-methylbutan-1-one is sourced from PubChem (CID 102574391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).