ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate

C17H22O3 — CID 101370006

IUPACethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate
SMILESCCOC(=O)c1c(C)c2c(c3c1OCCC3)CCCC2
InChIInChI=1S/C17H22O3/c1-3-19-17(18)15-11(2)12-7-4-5-8-13(12)14-9-6-10-20-16(14)15/h3-10H2,1-2H3
InChIKeyPQZLXGUGYJPMIW-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.38
Rot. Bonds2

About ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate

ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate (PubChem CID 101370006) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate
PubChem CID101370006
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate
SMILESCCOC(=O)c1c(C)c2c(c3c1OCCC3)CCCC2
InChIInChI=1S/C17H22O3/c1-3-19-17(18)15-11(2)12-7-4-5-8-13(12)14-9-6-10-20-16(14)15/h3-10H2,1-2H3
InChIKeyPQZLXGUGYJPMIW-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-carboxylate
CID 116986435
ethyl 2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 7116138
diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate
CID 102151340
ethyl 8-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxylate
CID 66685727
ethyl 6-hydroxy-2,3-dihydro-1-benzofuran-7-carboxylate
CID 174245310
ethyl 1,3-dimethyl-2-oxido-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carboxylate
CID 134841692
ethyl 4,6-dimethyl-1-oxo-3H-2-benzofuran-5-carboxylate
CID 14713857
ethyl 2-[acetyl(methyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53475213
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334
diethyl benzene-1,2-dicarboxylate;oxolan-2-one
CID 161111300
ethyl 5,7-diethyl-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate
CID 101401299
ethyl 4,5-dioxo-1,2,3,6,7,8-hexahydroacridine-9-carboxylate
CID 14910849

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate (CID 101370006) is ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate is CCOC(=O)c1c(C)c2c(c3c1OCCC3)CCCC2.
What is the InChIKey of ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate?
The InChIKey is PQZLXGUGYJPMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-19-17(18)15-11(2)12-7-4-5-8-13(12)14-9-6-10-20-16(14)15/h3-10H2,1-2H3.
What are the key properties of ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate?
ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2,3,7,8,9,10-hexahydro-1H-benzo[f]chromene-5-carboxylate is sourced from PubChem (CID 101370006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).