(1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene

C14H24O — CID 40524789

IUPAC(1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCCC[C@H]1OC[C@@H]2[C@@H](C)[C@H]1C(C)=C[C@H]2C
InChIInChI=1S/C14H24O/c1-5-6-13-14-10(3)7-9(2)12(8-15-13)11(14)4/h7,9,11-14H,5-6,8H2,1-4H3/t9-,11-,12+,13-,14-/m1/s1
InChIKeyPLNTZIJJUMKIGW-RGCYKPLRSA-N
MW208.34 g/mol
LogP3.65
Rot. Bonds2

About (1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene

(1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene (PubChem CID 40524789) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is (1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name(1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene
PubChem CID40524789
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name(1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene
SMILESCCC[C@H]1OC[C@@H]2[C@@H](C)[C@H]1C(C)=C[C@H]2C
InChIInChI=1S/C14H24O/c1-5-6-13-14-10(3)7-9(2)12(8-15-13)11(14)4/h7,9,11-14H,5-6,8H2,1-4H3/t9-,11-,12+,13-,14-/m1/s1
InChIKeyPLNTZIJJUMKIGW-RGCYKPLRSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene?
The IUPAC name of (1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene (CID 40524789) is (1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for (1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene?
The canonical SMILES for (1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene is CCC[C@H]1OC[C@@H]2[C@@H](C)[C@H]1C(C)=C[C@H]2C.
What is the InChIKey of (1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene?
The InChIKey is PLNTZIJJUMKIGW-RGCYKPLRSA-N. The full InChI is InChI=1S/C14H24O/c1-5-6-13-14-10(3)7-9(2)12(8-15-13)11(14)4/h7,9,11-14H,5-6,8H2,1-4H3/t9-,11-,12+,13-,14-/m1/s1.
What are the key properties of (1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene?
(1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene has a molecular weight of 208.34 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,8R,9R)-6,8,9-trimethyl-4-propyl-3-oxabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 40524789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).