ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol

C18H28O4 — CID 167565257

IUPACethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCC.CCC1OC(C2CCOCC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C16H22O4.C2H6/c1-2-14-11-3-4-13(17)16(18)12(11)9-15(20-14)10-5-7-19-8-6-10;1-2/h3-4,10,14-15,17-18H,2,5-9H2,1H3;1-2H3
InChIKeyFETFVGNLFOVDOE-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.94
Rot. Bonds2

About ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol

ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 167565257) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Nameethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID167565257
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Nameethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol
SMILESCC.CCC1OC(C2CCOCC2)Cc2c1ccc(O)c2O
InChIInChI=1S/C16H22O4.C2H6/c1-2-14-11-3-4-13(17)16(18)12(11)9-15(20-14)10-5-7-19-8-6-10;1-2/h3-4,10,14-15,17-18H,2,5-9H2,1H3;1-2H3
InChIKeyFETFVGNLFOVDOE-UHFFFAOYSA-N
XLogP3.94
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol (CID 167565257) is ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol is CC.CCC1OC(C2CCOCC2)Cc2c1ccc(O)c2O.
What is the InChIKey of ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is FETFVGNLFOVDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C2H6/c1-2-14-11-3-4-13(17)16(18)12(11)9-15(20-14)10-5-7-19-8-6-10;1-2/h3-4,10,14-15,17-18H,2,5-9H2,1H3;1-2H3.
What are the key properties of ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol?
ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 308.42 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 167565257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).