(3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene

C18H28O2 — CID 10401247

IUPAC(3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene
SMILESC=CCCCCCC1=CCC[C@@H]2C[C@H](OCC)OC=C12
InChIInChI=1S/C18H28O2/c1-3-5-6-7-8-10-15-11-9-12-16-13-18(19-4-2)20-14-17(15)16/h3,11,14,16,18H,1,4-10,12-13H2,2H3/t16-,18-/m1/s1
InChIKeyWMLZQLNEFDPYQX-SJLPKXTDSA-N
MW276.42 g/mol
LogP5.13
Rot. Bonds8

About (3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene

(3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene (PubChem CID 10401247) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene.

Molecular Properties

Compound Name(3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene
PubChem CID10401247
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene
SMILESC=CCCCCCC1=CCC[C@@H]2C[C@H](OCC)OC=C12
InChIInChI=1S/C18H28O2/c1-3-5-6-7-8-10-15-11-9-12-16-13-18(19-4-2)20-14-17(15)16/h3,11,14,16,18H,1,4-10,12-13H2,2H3/t16-,18-/m1/s1
InChIKeyWMLZQLNEFDPYQX-SJLPKXTDSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene?
The IUPAC name of (3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene (CID 10401247) is (3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene.
What is the SMILES notation for (3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene?
The canonical SMILES for (3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene is C=CCCCCCC1=CCC[C@@H]2C[C@H](OCC)OC=C12.
What is the InChIKey of (3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene?
The InChIKey is WMLZQLNEFDPYQX-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-5-6-7-8-10-15-11-9-12-16-13-18(19-4-2)20-14-17(15)16/h3,11,14,16,18H,1,4-10,12-13H2,2H3/t16-,18-/m1/s1.
What are the key properties of (3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene?
(3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene has a molecular weight of 276.42 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR)-3-ethoxy-8-hept-6-enyl-4,4a,5,6-tetrahydro-3H-isochromene is sourced from PubChem (CID 10401247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).