methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C11H11ClO3 — CID 51514244

IUPACmethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCOC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C11H11ClO3/c1-14-11(13)8-4-7-5-9(12)2-3-10(7)15-6-8/h2-3,5,8H,4,6H2,1H3/t8-/m0/s1
InChIKeySPAAUUYJRNLHLI-QMMMGPOBSA-N
MW226.66 g/mol
LogP2.06
Rot. Bonds1

About methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 51514244) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID51514244
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Namemethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCOC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C11H11ClO3/c1-14-11(13)8-4-7-5-9(12)2-3-10(7)15-6-8/h2-3,5,8H,4,6H2,1H3/t8-/m0/s1
InChIKeySPAAUUYJRNLHLI-QMMMGPOBSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648995
(5-methoxycarbonylfuran-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643443
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643907
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647537
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535
methyl 2-(6-chloro-3,4-dihydro-2H-chromen-3-yl)acetate
CID 102198272
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641242
(3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9088165
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8642870
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648541

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 51514244) is methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is COC(=O)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is SPAAUUYJRNLHLI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-14-11(13)8-4-7-5-9(12)2-3-10(7)15-6-8/h2-3,5,8H,4,6H2,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 226.66 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 51514244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).