(1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane

C10H18O2 — CID 98059544

IUPAC(1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESCC1(C)[C@@H]2CC[C@](C)(OO)[C@@H]1C2
InChIInChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1
InChIKeyQMQTYHMGPDPPPW-MRTMQBJTSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds1

About (1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane

(1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane (PubChem CID 98059544) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane
PubChem CID98059544
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane
SMILESCC1(C)[C@@H]2CC[C@](C)(OO)[C@@H]1C2
InChIInChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1
InChIKeyQMQTYHMGPDPPPW-MRTMQBJTSA-N
XLogP2.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.69
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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Related Compounds

(1S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 51004058
(1S,2R)-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 91871275
2,6,6-trimethyl-2-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane
CID 23528933
(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate
CID 91997093
(1S,5R)-2-tert-butyl-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 59952678
2-(2-hydroxyethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol
CID 130151891
CID 101109810
CID 101109810
(1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]
CID 3034388
(1R,5S)-1',1'-dibromo-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]
CID 11438240
1',1'-dibromo-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-cyclopropane]
CID 72961616
(1R,5S)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]
CID 11789400
methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate
CID 165447665

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane?
The IUPAC name of (1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane (CID 98059544) is (1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane?
The canonical SMILES for (1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane is CC1(C)[C@@H]2CC[C@](C)(OO)[C@@H]1C2.
What is the InChIKey of (1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane?
The InChIKey is QMQTYHMGPDPPPW-MRTMQBJTSA-N. The full InChI is InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1.
What are the key properties of (1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane?
(1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane has a molecular weight of 170.25 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-hydroperoxy-2,6,6-trimethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 98059544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).