(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate

C17H17O5- — CID 2055071

IUPAC(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
SMILESCc1c(O[C@@H](C)C(=O)[O-])ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C17H18O5/c1-9-14(21-10(2)16(18)19)8-7-12-11-5-3-4-6-13(11)17(20)22-15(9)12/h7-8,10H,3-6H2,1-2H3,(H,18,19)/p-1/t10-/m0/s1
InChIKeyPZGWUROEALRBFV-JTQLQIEISA-M
MW301.32 g/mol
LogP1.50
Rot. Bonds3

About (2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate

(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate (PubChem CID 2055071) has the molecular formula C17H17O5- and a molecular weight of 301.32 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
PubChem CID2055071
Molecular FormulaC17H17O5-
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
SMILESCc1c(O[C@@H](C)C(=O)[O-])ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C17H18O5/c1-9-14(21-10(2)16(18)19)8-7-12-11-5-3-4-6-13(11)17(20)22-15(9)12/h7-8,10H,3-6H2,1-2H3,(H,18,19)/p-1/t10-/m0/s1
InChIKeyPZGWUROEALRBFV-JTQLQIEISA-M
XLogP1.50
TPSA79.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-propan-2-yloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2274082
(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoate
CID 7346201
(2R)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetate
CID 2277215
2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid
CID 3849548
2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 7085288
N-(3-hydroxypropyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904032
N-cyclobutyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
CID 171385732
(2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid
CID 11963701
2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(oxan-4-yl)propanamide
CID 171386902
7-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 171907696
7-[1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 171909821
propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
CID 7085290

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate?
The IUPAC name of (2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate (CID 2055071) is (2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate.
What is the SMILES notation for (2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate?
The canonical SMILES for (2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate is Cc1c(O[C@@H](C)C(=O)[O-])ccc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of (2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate?
The InChIKey is PZGWUROEALRBFV-JTQLQIEISA-M. The full InChI is InChI=1S/C17H18O5/c1-9-14(21-10(2)16(18)19)8-7-12-11-5-3-4-6-13(11)17(20)22-15(9)12/h7-8,10H,3-6H2,1-2H3,(H,18,19)/p-1/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate?
(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate has a molecular weight of 301.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate is sourced from PubChem (CID 2055071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).