(7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane

C11H21O2+ — CID 134849322

IUPAC(7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane
SMILESCC1CCC[C@@]2(C)CC(C[O+]2C)O1
InChIInChI=1S/C11H21O2/c1-9-5-4-6-11(2)7-10(12-9)8-13(11)3/h9-10H,4-8H2,1-3H3/q+1/t9?,10?,11-/m0/s1
InChIKeyQOZYJIJINIZVIN-ILDUYXDCSA-N
MW185.29 g/mol
LogP2.29
Rot. Bonds

About (7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane

(7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane (PubChem CID 134849322) has the molecular formula C11H21O2+ and a molecular weight of 185.29 g/mol. Its IUPAC name is (7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane.

Molecular Properties

Compound Name(7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane
PubChem CID134849322
Molecular FormulaC11H21O2+
Molecular Weight185.29 g/mol
Exact Mass185.15
IUPAC Name(7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane
SMILESCC1CCC[C@@]2(C)CC(C[O+]2C)O1
InChIInChI=1S/C11H21O2/c1-9-5-4-6-11(2)7-10(12-9)8-13(11)3/h9-10H,4-8H2,1-3H3/q+1/t9?,10?,11-/m0/s1
InChIKeyQOZYJIJINIZVIN-ILDUYXDCSA-N
XLogP2.29
TPSA11.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane?
The IUPAC name of (7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane (CID 134849322) is (7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane.
What is the SMILES notation for (7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane?
The canonical SMILES for (7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane is CC1CCC[C@@]2(C)CC(C[O+]2C)O1.
What is the InChIKey of (7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane?
The InChIKey is QOZYJIJINIZVIN-ILDUYXDCSA-N. The full InChI is InChI=1S/C11H21O2/c1-9-5-4-6-11(2)7-10(12-9)8-13(11)3/h9-10H,4-8H2,1-3H3/q+1/t9?,10?,11-/m0/s1.
What are the key properties of (7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane?
(7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane has a molecular weight of 185.29 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3,7,8-trimethyl-2-oxa-8-oxoniabicyclo[5.2.1]decane is sourced from PubChem (CID 134849322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).