methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate

C18H20O5 — CID 854485

IUPACmethyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3
InChIInChI=1S/C18H20O5/c1-10-8-14(22-11(2)17(19)21-3)16-12-6-4-5-7-13(12)18(20)23-15(16)9-10/h8-9,11H,4-7H2,1-3H3/t11-/m1/s1
InChIKeyZWNAXHWQBFOLGY-LLVKDONJSA-N
MW316.35 g/mol
LogP2.92
Rot. Bonds3

About methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate

methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate (PubChem CID 854485) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
PubChem CID854485
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namemethyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3
InChIInChI=1S/C18H20O5/c1-10-8-14(22-11(2)17(19)21-3)16-12-6-4-5-7-13(12)18(20)23-15(16)9-10/h8-9,11H,4-7H2,1-3H3/t11-/m1/s1
InChIKeyZWNAXHWQBFOLGY-LLVKDONJSA-N
XLogP2.92
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate with MolForge

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Related Compounds

methyl 2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate
CID 2867068
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoic acid
CID 2771991
(2S)-3-methyl-2-[[(2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoyl]amino]butanoic acid
CID 42235190
(2R)-4-methyl-2-[2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoylamino]pentanoic acid
CID 163358700
methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 2945654
methyl (2R)-2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 969730
methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 717399
2-[[2-[2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]propanoylamino]acetyl]amino]acetic acid
CID 3748403
(2S)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 7583178
2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 4903416
(2S)-2-[(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 7632747
(2R)-2-[[1-[(1S)-1-carboxylatoethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoate
CID 7077000

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate?
The IUPAC name of methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate (CID 854485) is methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate?
The canonical SMILES for methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate is COC(=O)[C@@H](C)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3.
What is the InChIKey of methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate?
The InChIKey is ZWNAXHWQBFOLGY-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20O5/c1-10-8-14(22-11(2)17(19)21-3)16-12-6-4-5-7-13(12)18(20)23-15(16)9-10/h8-9,11H,4-7H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate?
methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate has a molecular weight of 316.35 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl)oxy]propanoate is sourced from PubChem (CID 854485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).