ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate

C14H18O2 — CID 124678849

IUPACethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCc2ccccc21
InChIInChI=1S/C14H18O2/c1-2-16-14(15)13-10-6-4-8-11-7-3-5-9-12(11)13/h3,5,7,9,13H,2,4,6,8,10H2,1H3/t13-/m1/s1
InChIKeyIVYXCOGXIFAYMT-CYBMUJFWSA-N
MW218.30 g/mol
LogP3.06
Rot. Bonds2

About ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate

ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate (PubChem CID 124678849) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
PubChem CID124678849
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Nameethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCc2ccccc21
InChIInChI=1S/C14H18O2/c1-2-16-14(15)13-10-6-4-8-11-7-3-5-9-12(11)13/h3,5,7,9,13H,2,4,6,8,10H2,1H3/t13-/m1/s1
InChIKeyIVYXCOGXIFAYMT-CYBMUJFWSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 87137453
ethyl 2,2-dimethyl-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoate
CID 63250503
ethyl (1R,2R)-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 10987788
ethyl 5,6,7,8-tetrahydroquinoline-5-carboxylate
CID 134691870
ethyl 4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butanoate
CID 64577940
(4-ethoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 63410560
ethyl 2-[[(1R)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1,3-dihydroindene-2-carboxylate
CID 59314141
(2-ethoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 63410298
2-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-1-one
CID 71326492
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
ethyl (E)-3-[(3,4-dimethyl-5-oxo-2H-furan-2-yl)oxy]-2-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enoate
CID 134358262
ethyl 4-oxo-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate
CID 7837641

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate?
The IUPAC name of ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate (CID 124678849) is ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate.
What is the SMILES notation for ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate?
The canonical SMILES for ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate is CCOC(=O)[C@@H]1CCCCc2ccccc21.
What is the InChIKey of ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate?
The InChIKey is IVYXCOGXIFAYMT-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-16-14(15)13-10-6-4-8-11-7-3-5-9-12(11)13/h3,5,7,9,13H,2,4,6,8,10H2,1H3/t13-/m1/s1.
What are the key properties of ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate?
ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate has a molecular weight of 218.30 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate is sourced from PubChem (CID 124678849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).