2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid

C17H18O5 — CID 23856862

IUPAC2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
SMILESCC(Oc1ccc2c3c(c(=O)oc2c1)CCCCC3)C(=O)O
InChIInChI=1S/C17H18O5/c1-10(16(18)19)21-11-7-8-13-12-5-3-2-4-6-14(12)17(20)22-15(13)9-11/h7-10H,2-6H2,1H3,(H,18,19)
InChIKeyOYGKDSSXNDKASM-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.91
Rot. Bonds3

About 2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid

2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid (PubChem CID 23856862) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
PubChem CID23856862
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
SMILESCC(Oc1ccc2c3c(c(=O)oc2c1)CCCCC3)C(=O)O
InChIInChI=1S/C17H18O5/c1-10(16(18)19)21-11-7-8-13-12-5-3-2-4-6-14(12)17(20)22-15(13)9-11/h7-10H,2-6H2,1H3,(H,18,19)
InChIKeyOYGKDSSXNDKASM-UHFFFAOYSA-N
XLogP2.91
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-2-phenylacetic acid
CID 2277257
(2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-2-phenylacetic acid
CID 705666
3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid
CID 3798614
[(2R)-butan-2-yl] (2S)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 7085278
4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid
CID 3812431
N-[3-(dimethylamino)propyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904178
3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 171911231
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
(2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate
CID 6569031
3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 171912583
(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
CID 7596370
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid?
The IUPAC name of 2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid (CID 23856862) is 2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid?
The canonical SMILES for 2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid is CC(Oc1ccc2c3c(c(=O)oc2c1)CCCCC3)C(=O)O.
What is the InChIKey of 2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid?
The InChIKey is OYGKDSSXNDKASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-10(16(18)19)21-11-7-8-13-12-5-3-2-4-6-14(12)17(20)22-15(13)9-11/h7-10H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid?
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid is sourced from PubChem (CID 23856862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).