ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate

C14H18O4 — CID 129390994

IUPACethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1CCc2ccc(O)cc2O1
InChIInChI=1S/C14H18O4/c1-2-17-14(16)8-7-12-6-4-10-3-5-11(15)9-13(10)18-12/h3,5,9,12,15H,2,4,6-8H2,1H3/t12-/m0/s1
InChIKeyKALRENTUZKFKOH-LBPRGKRZSA-N
MW250.29 g/mol
LogP2.43
Rot. Bonds4

About ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate

ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate (PubChem CID 129390994) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate
PubChem CID129390994
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1CCc2ccc(O)cc2O1
InChIInChI=1S/C14H18O4/c1-2-17-14(16)8-7-12-6-4-10-3-5-11(15)9-13(10)18-12/h3,5,9,12,15H,2,4,6-8H2,1H3/t12-/m0/s1
InChIKeyKALRENTUZKFKOH-LBPRGKRZSA-N
XLogP2.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 439246
4-Methylumbelliferone
CID 5280567
(+)-Pinocembrin
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(+-)-Naringenin
CID 932
Vestitol, (-)-
CID 182259
Sakuranetin
CID 73571
Glycycoumarin
CID 5317756
Isosakuranetin
CID 160481
5,7-Dihydroxy-4-methylcoumarin
CID 5354284
5,7-Dihydroxyflavanone
CID 238782
Robustic Acid
CID 54677407
4-Methylumbelliferone 8-carbaldehyde
CID 12934390

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate (CID 129390994) is ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate is CCOC(=O)CC[C@@H]1CCc2ccc(O)cc2O1.
What is the InChIKey of ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate?
The InChIKey is KALRENTUZKFKOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-17-14(16)8-7-12-6-4-10-3-5-11(15)9-13(10)18-12/h3,5,9,12,15H,2,4,6-8H2,1H3/t12-/m0/s1.
What are the key properties of ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate?
ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate has a molecular weight of 250.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate is sourced from PubChem (CID 129390994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).