(3R,4aR,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene

C18H28O2 — CID 10378753

IUPAC(3R,4aR,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene
SMILESC=CCCCC/C=C1\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/h3,10,14,16,18H,1,4-9,11-13H2,2H3/b15-10+/t16-,18-/m1/s1
InChIKeyFMCVDZCYWCTYOX-XPQPCJHHSA-N
MW276.42 g/mol
LogP5.13
Rot. Bonds7

About (3R,4aR,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene

(3R,4aR,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene (PubChem CID 10378753) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (3R,4aR,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene.

Molecular Properties

Compound Name(3R,4aR,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene
PubChem CID10378753
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(3R,4aR,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene
SMILESC=CCCCC/C=C1\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/h3,10,14,16,18H,1,4-9,11-13H2,2H3/b15-10+/t16-,18-/m1/s1
InChIKeyFMCVDZCYWCTYOX-XPQPCJHHSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene?
The IUPAC name of (3R,4aR,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene (CID 10378753) is (3R,4aR,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene.
What is the SMILES notation for (3R,4aR,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene?
The canonical SMILES for (3R,4aR,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene is C=CCCCC/C=C1\CCC[C@@H]2C[C@H](OCC)OC=C12.
What is the InChIKey of (3R,4aR,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene?
The InChIKey is FMCVDZCYWCTYOX-XPQPCJHHSA-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/h3,10,14,16,18H,1,4-9,11-13H2,2H3/b15-10+/t16-,18-/m1/s1.
What are the key properties of (3R,4aR,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene?
(3R,4aR,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene has a molecular weight of 276.42 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8E)-3-ethoxy-8-hept-6-enylidene-3,4,4a,5,6,7-hexahydroisochromene is sourced from PubChem (CID 10378753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).