(3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene

C15H24O2 — CID 10014360

IUPAC(3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene
SMILESCC/C=C1\CC[C@@H](C)[C@H]2C[C@@H](OCC)OC=C12
InChIInChI=1S/C15H24O2/c1-4-6-12-8-7-11(3)13-9-15(16-5-2)17-10-14(12)13/h6,10-11,13,15H,4-5,7-9H2,1-3H3/b12-6+/t11-,13-,15+/m1/s1
InChIKeyLGDAADKRUSRDBV-JLAXTPSXSA-N
MW236.35 g/mol
LogP4.04
Rot. Bonds3

About (3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene

(3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene (PubChem CID 10014360) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene.

Molecular Properties

Compound Name(3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene
PubChem CID10014360
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene
SMILESCC/C=C1\CC[C@@H](C)[C@H]2C[C@@H](OCC)OC=C12
InChIInChI=1S/C15H24O2/c1-4-6-12-8-7-11(3)13-9-15(16-5-2)17-10-14(12)13/h6,10-11,13,15H,4-5,7-9H2,1-3H3/b12-6+/t11-,13-,15+/m1/s1
InChIKeyLGDAADKRUSRDBV-JLAXTPSXSA-N
XLogP4.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene?
The IUPAC name of (3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene (CID 10014360) is (3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene.
What is the SMILES notation for (3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene?
The canonical SMILES for (3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene is CC/C=C1\CC[C@@H](C)[C@H]2C[C@@H](OCC)OC=C12.
What is the InChIKey of (3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene?
The InChIKey is LGDAADKRUSRDBV-JLAXTPSXSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-6-12-8-7-11(3)13-9-15(16-5-2)17-10-14(12)13/h6,10-11,13,15H,4-5,7-9H2,1-3H3/b12-6+/t11-,13-,15+/m1/s1.
What are the key properties of (3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene?
(3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene has a molecular weight of 236.35 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,5R,8E)-3-ethoxy-5-methyl-8-propylidene-3,4,4a,5,6,7-hexahydroisochromene is sourced from PubChem (CID 10014360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).