(3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one

C18H28O2 — CID 11492819

IUPAC(3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one
SMILESCCCCCCC1=C2C[C@H]3C(C)(C)C[C@@H](OC1=O)[C@@]23C
InChIInChI=1S/C18H28O2/c1-5-6-7-8-9-12-13-10-14-17(2,3)11-15(18(13,14)4)20-16(12)19/h14-15H,5-11H2,1-4H3/t14-,15+,18-/m0/s1
InChIKeyOYSWRYNKJGGDRY-DAYGRLMNSA-N
MW276.42 g/mol
LogP4.63
Rot. Bonds5

About (3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one

(3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one (PubChem CID 11492819) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one.

Molecular Properties

Compound Name(3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one
PubChem CID11492819
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one
SMILESCCCCCCC1=C2C[C@H]3C(C)(C)C[C@@H](OC1=O)[C@@]23C
InChIInChI=1S/C18H28O2/c1-5-6-7-8-9-12-13-10-14-17(2,3)11-15(18(13,14)4)20-16(12)19/h14-15H,5-11H2,1-4H3/t14-,15+,18-/m0/s1
InChIKeyOYSWRYNKJGGDRY-DAYGRLMNSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one?
The IUPAC name of (3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one (CID 11492819) is (3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one.
What is the SMILES notation for (3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one?
The canonical SMILES for (3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one is CCCCCCC1=C2C[C@H]3C(C)(C)C[C@@H](OC1=O)[C@@]23C.
What is the InChIKey of (3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one?
The InChIKey is OYSWRYNKJGGDRY-DAYGRLMNSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-6-7-8-9-12-13-10-14-17(2,3)11-15(18(13,14)4)20-16(12)19/h14-15H,5-11H2,1-4H3/t14-,15+,18-/m0/s1.
What are the key properties of (3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one?
(3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one has a molecular weight of 276.42 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-9-hexyl-4,4,10-trimethyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one is sourced from PubChem (CID 11492819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).