(2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one

C15H20O3 — CID 102574394

IUPAC(2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one
SMILESCOc1ccc2c(c1)[C@@H](C(=O)[C@H](C)[C@H](C)O)CC2
InChIInChI=1S/C15H20O3/c1-9(10(2)16)15(17)13-7-5-11-4-6-12(18-3)8-14(11)13/h4,6,8-10,13,16H,5,7H2,1-3H3/t9-,10+,13+/m1/s1
InChIKeyJDWYVULCYRJUKB-NRUUGDAUSA-N
MW248.32 g/mol
LogP2.31
Rot. Bonds4

About (2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one

(2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one (PubChem CID 102574394) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one
PubChem CID102574394
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one
SMILESCOc1ccc2c(c1)[C@@H](C(=O)[C@H](C)[C@H](C)O)CC2
InChIInChI=1S/C15H20O3/c1-9(10(2)16)15(17)13-7-5-11-4-6-12(18-3)8-14(11)13/h4,6,8-10,13,16H,5,7H2,1-3H3/t9-,10+,13+/m1/s1
InChIKeyJDWYVULCYRJUKB-NRUUGDAUSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one with MolForge

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Related Compounds

ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526
methyl 2-hydroxy-2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 79367554
1-(6-methoxy-2,3-dihydro-1H-inden-1-yl)propan-1-ol
CID 79368775
6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 18627821
3-[[7-methoxy-1-(methylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]sulfanyl]butan-2-ol
CID 107772532
2-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride
CID 52911309
2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propanamide
CID 79238997
3-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-2-methylpropanoic acid
CID 79368771
N-[2-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpropanamide
CID 54317020
6-methoxy-2,3-dihydro-1H-indene-1-thiol
CID 79374496
(7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 7055849
4-[[(6-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]methyl]benzoic acid
CID 138054713

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one?
The IUPAC name of (2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one (CID 102574394) is (2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for (2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one?
The canonical SMILES for (2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one is COc1ccc2c(c1)[C@@H](C(=O)[C@H](C)[C@H](C)O)CC2.
What is the InChIKey of (2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one?
The InChIKey is JDWYVULCYRJUKB-NRUUGDAUSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(10(2)16)15(17)13-7-5-11-4-6-12(18-3)8-14(11)13/h4,6,8-10,13,16H,5,7H2,1-3H3/t9-,10+,13+/m1/s1.
What are the key properties of (2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one?
(2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one has a molecular weight of 248.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 102574394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).