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

C17H18O6 — CID 7346200

IUPAC(2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid
SMILESCOc1ccc2c3c(c(=O)oc2c1O[C@@H](C)C(=O)O)CCCC3
InChIInChI=1S/C17H18O6/c1-9(16(18)19)22-15-13(21-2)8-7-11-10-5-3-4-6-12(10)17(20)23-14(11)15/h7-9H,3-6H2,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeyXTMFEMRCDOQBOR-VIFPVBQESA-N
MW318.32 g/mol
LogP2.53
Rot. Bonds4

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

(2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid (PubChem CID 7346200) has the molecular formula C17H18O6 and a molecular weight of 318.32 g/mol. Its IUPAC name is (2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid
PubChem CID7346200
Molecular FormulaC17H18O6
Molecular Weight318.32 g/mol
Exact Mass318.11
IUPAC Name(2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid
SMILESCOc1ccc2c3c(c(=O)oc2c1O[C@@H](C)C(=O)O)CCCC3
InChIInChI=1S/C17H18O6/c1-9(16(18)19)22-15-13(21-2)8-7-11-10-5-3-4-6-12(10)17(20)23-14(11)15/h7-9H,3-6H2,1-2H3,(H,18,19)/t9-/m0/s1
InChIKeyXTMFEMRCDOQBOR-VIFPVBQESA-N
XLogP2.53
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid 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

(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoate
CID 7346201
(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid
CID 40545307
methyl 2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]acetate
CID 974168
(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 2055071
2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid
CID 3849548
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
1-methoxy-7,8,9,10-tetrahydronaphtho[1,2-c]isochromen-6-one
CID 14240621
4-methyl-3-propan-2-yloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2274082
(2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid
CID 11963701
4-[(2-fluorophenyl)methoxy]-3-methoxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1242670
N-cyclobutyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanamide
CID 171385732
2-methylpropyl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 7085288

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid?
The IUPAC name of (2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid (CID 7346200) is (2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid is COc1ccc2c3c(c(=O)oc2c1O[C@@H](C)C(=O)O)CCCC3.
What is the InChIKey of (2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid?
The InChIKey is XTMFEMRCDOQBOR-VIFPVBQESA-N. The full InChI is InChI=1S/C17H18O6/c1-9(16(18)19)22-15-13(21-2)8-7-11-10-5-3-4-6-12(10)17(20)23-14(11)15/h7-9H,3-6H2,1-2H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid?
(2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid has a molecular weight of 318.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoic acid is sourced from PubChem (CID 7346200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).