ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate

C13H16O4 — CID 86334083

IUPACethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)[C@@H]1COc2cc(OC)ccc2C1
InChIInChI=1S/C13H16O4/c1-3-16-13(14)10-6-9-4-5-11(15-2)7-12(9)17-8-10/h4-5,7,10H,3,6,8H2,1-2H3/t10-/m0/s1
InChIKeyWYDXWFSEPMSSNJ-JTQLQIEISA-N
MW236.27 g/mol
LogP1.81
Rot. Bonds3

About ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate

ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 86334083) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID86334083
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)[C@@H]1COc2cc(OC)ccc2C1
InChIInChI=1S/C13H16O4/c1-3-16-13(14)10-6-9-4-5-11(15-2)7-12(9)17-8-10/h4-5,7,10H,3,6,8H2,1-2H3/t10-/m0/s1
InChIKeyWYDXWFSEPMSSNJ-JTQLQIEISA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-methoxy-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 49193904
methyl 2-[(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]acetate
CID 49192126
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
methyl 3-[ethyl-[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate
CID 94821763
ethyl 7,8-dimethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 170902617
(2R)-3-[[(3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 97324496
2-[2-(dimethylamino)ethyl-[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetic acid
CID 125153337
methyl (3S)-3-[[(3R)-7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]amino]butanoate
CID 95335885
6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 47170033
7-methoxy-N-[3-[2-methoxyethyl(methyl)amino]propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 49194606
ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
CID 58990541

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate (CID 86334083) is ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate is CCOC(=O)[C@@H]1COc2cc(OC)ccc2C1.
What is the InChIKey of ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is WYDXWFSEPMSSNJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16O4/c1-3-16-13(14)10-6-9-4-5-11(15-2)7-12(9)17-8-10/h4-5,7,10H,3,6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate?
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 86334083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).