(1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane

C10H18O4 — CID 125475030

IUPAC(1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane
SMILESCC(C)[C@@]12C[C@@H]1[C@H](C)C(OO)(OO)C2
InChIInChI=1S/C10H18O4/c1-6(2)9-4-8(9)7(3)10(5-9,13-11)14-12/h6-8,11-12H,4-5H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyQFGFHEQHRIMBTR-YIZRAAEISA-N
MW202.25 g/mol
LogP2.36
Rot. Bonds3

About (1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane

(1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane (PubChem CID 125475030) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane
PubChem CID125475030
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane
SMILESCC(C)[C@@]12C[C@@H]1[C@H](C)C(OO)(OO)C2
InChIInChI=1S/C10H18O4/c1-6(2)9-4-8(9)7(3)10(5-9,13-11)14-12/h6-8,11-12H,4-5H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyQFGFHEQHRIMBTR-YIZRAAEISA-N
XLogP2.36
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
CID 91753443
(1R,4S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane
CID 11983968
1-propan-2-ylbicyclo[1.1.0]butane
CID 21022524
(1S,3R,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-amine
CID 130846669
(1R,3R,4R)-3-fluoro-1-propan-2-ylbicyclo[2.1.0]pentane
CID 166500332
(4S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
CID 59390116
(1S,4R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
CID 57468135
1-hydroperoxy-1-methoxy-2-methyl-5-propan-2-ylcyclohexane
CID 134928399
1,4-di(propan-2-yl)bicyclo[2.2.2]octan-2-ol
CID 138736701
1-propan-2-yl-5-(6-propan-2-yl-2-bicyclo[4.1.0]heptanyl)bicyclo[4.1.0]heptane
CID 143295904
[(1R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] 2,2-dimethylbutanoate
CID 91867225
(1S)-3,3-difluoro-1-propan-2-ylbicyclo[3.1.0]hexane
CID 171796329

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane?
The IUPAC name of (1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane (CID 125475030) is (1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane?
The canonical SMILES for (1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane is CC(C)[C@@]12C[C@@H]1[C@H](C)C(OO)(OO)C2.
What is the InChIKey of (1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane?
The InChIKey is QFGFHEQHRIMBTR-YIZRAAEISA-N. The full InChI is InChI=1S/C10H18O4/c1-6(2)9-4-8(9)7(3)10(5-9,13-11)14-12/h6-8,11-12H,4-5H2,1-3H3/t7-,8+,9-/m0/s1.
What are the key properties of (1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane?
(1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane has a molecular weight of 202.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-3,3-dihydroperoxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane is sourced from PubChem (CID 125475030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).