(1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane

C10H18O2 — CID 11052080

IUPAC(1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane
SMILESCC1(C)[C@H]2CC[C@@H](COO)[C@@H]1C2
InChIInChI=1S/C10H18O2/c1-10(2)8-4-3-7(6-12-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-/m0/s1
InChIKeySKVGRIULRWZTGS-CIUDSAMLSA-N
MW170.25 g/mol
LogP2.55
Rot. Bonds2

About (1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane

(1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane (PubChem CID 11052080) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane
PubChem CID11052080
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane
SMILESCC1(C)[C@H]2CC[C@@H](COO)[C@@H]1C2
InChIInChI=1S/C10H18O2/c1-10(2)8-4-3-7(6-12-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-/m0/s1
InChIKeySKVGRIULRWZTGS-CIUDSAMLSA-N
XLogP2.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane?
The IUPAC name of (1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane (CID 11052080) is (1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane?
The canonical SMILES for (1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane is CC1(C)[C@H]2CC[C@@H](COO)[C@@H]1C2.
What is the InChIKey of (1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane?
The InChIKey is SKVGRIULRWZTGS-CIUDSAMLSA-N. The full InChI is InChI=1S/C10H18O2/c1-10(2)8-4-3-7(6-12-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-/m0/s1.
What are the key properties of (1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane?
(1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane has a molecular weight of 170.25 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-(hydroperoxymethyl)-6,6-dimethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 11052080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).