ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate

C12H12Cl2O3 — CID 86334082

IUPACethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)[C@@H]1COc2c(Cl)cc(Cl)cc2C1
InChIInChI=1S/C12H12Cl2O3/c1-2-16-12(15)8-3-7-4-9(13)5-10(14)11(7)17-6-8/h4-5,8H,2-3,6H2,1H3/t8-/m0/s1
InChIKeyNOEOJNTUKMBWHM-QMMMGPOBSA-N
MW275.13 g/mol
LogP3.11
Rot. Bonds2

About ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate

ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 86334082) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID86334082
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Nameethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOC(=O)[C@@H]1COc2c(Cl)cc(Cl)cc2C1
InChIInChI=1S/C12H12Cl2O3/c1-2-16-12(15)8-3-7-4-9(13)5-10(14)11(7)17-6-8/h4-5,8H,2-3,6H2,1H3/t8-/m0/s1
InChIKeyNOEOJNTUKMBWHM-QMMMGPOBSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 86334082) is ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate is CCOC(=O)[C@@H]1COc2c(Cl)cc(Cl)cc2C1.
What is the InChIKey of ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is NOEOJNTUKMBWHM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c1-2-16-12(15)8-3-7-4-9(13)5-10(14)11(7)17-6-8/h4-5,8H,2-3,6H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate?
ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 275.13 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-6,8-dichloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 86334082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).