(5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

C12H16O3 — CID 79014330

IUPAC(5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCCOc1cccc2c1OCCC[C@@H]2O
InChIInChI=1S/C12H16O3/c1-2-14-11-7-3-5-9-10(13)6-4-8-15-12(9)11/h3,5,7,10,13H,2,4,6,8H2,1H3/t10-/m0/s1
InChIKeyIXPRCAFXQDATLR-JTQLQIEISA-N
MW208.26 g/mol
LogP2.29
Rot. Bonds2

About (5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

(5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (PubChem CID 79014330) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.

Molecular Properties

Compound Name(5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
PubChem CID79014330
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESCCOc1cccc2c1OCCC[C@@H]2O
InChIInChI=1S/C12H16O3/c1-2-14-11-7-3-5-9-10(13)6-4-8-15-12(9)11/h3,5,7,10,13H,2,4,6,8H2,1H3/t10-/m0/s1
InChIKeyIXPRCAFXQDATLR-JTQLQIEISA-N
XLogP2.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The IUPAC name of (5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (CID 79014330) is (5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.
What is the SMILES notation for (5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The canonical SMILES for (5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is CCOc1cccc2c1OCCC[C@@H]2O.
What is the InChIKey of (5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The InChIKey is IXPRCAFXQDATLR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O3/c1-2-14-11-7-3-5-9-10(13)6-4-8-15-12(9)11/h3,5,7,10,13H,2,4,6,8H2,1H3/t10-/m0/s1.
What are the key properties of (5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
(5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol has a molecular weight of 208.26 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is sourced from PubChem (CID 79014330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).